Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum
Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional metho...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Berezin, K. V. [verfasserIn] |
|---|
| Format: |
Artikel |
|---|---|
| Sprache: |
Englisch |
| Erschienen: |
2005 |
|---|
| Schlagwörter: |
|---|
| Anmerkung: |
© Pleiades Publishing, Inc. 2005 |
|---|
| Übergeordnetes Werk: |
Enthalten in: Optics and spectroscopy - Nauka/Interperiodica, 1959, 99(2005), 4 vom: Okt., Seite 552-559 |
|---|---|
| Übergeordnetes Werk: |
volume:99 ; year:2005 ; number:4 ; month:10 ; pages:552-559 |
| Links: |
|---|
| DOI / URN: |
10.1134/1.2113368 |
|---|
| Katalog-ID: |
OLC2047066654 |
|---|
| LEADER | 01000caa a22002652 4500 | ||
|---|---|---|---|
| 001 | OLC2047066654 | ||
| 003 | DE-627 | ||
| 005 | 20230504105154.0 | ||
| 007 | tu | ||
| 008 | 200820s2005 xx ||||| 00| ||eng c | ||
| 024 | 7 | |a 10.1134/1.2113368 |2 doi | |
| 035 | |a (DE-627)OLC2047066654 | ||
| 035 | |a (DE-He213)1.2113368-p | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 082 | 0 | 4 | |a 530 |q VZ |
| 084 | |a 11 |2 ssgn | ||
| 100 | 1 | |a Berezin, K. V. |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum |
| 264 | 1 | |c 2005 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ohne Hilfsmittel zu benutzen |b n |2 rdamedia | ||
| 338 | |a Band |b nc |2 rdacarrier | ||
| 500 | |a © Pleiades Publishing, Inc. 2005 | ||
| 520 | |a Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates. | ||
| 650 | 4 | |a Water Molecule | |
| 650 | 4 | |a Pyridine | |
| 650 | 4 | |a Frequency Shift | |
| 650 | 4 | |a Optical Spectroscopy | |
| 650 | 4 | |a Functional Method | |
| 700 | 1 | |a Nechaev, V. V. |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Optics and spectroscopy |d Nauka/Interperiodica, 1959 |g 99(2005), 4 vom: Okt., Seite 552-559 |w (DE-627)129496499 |w (DE-600)207391-2 |w (DE-576)014895048 |x 0030-400X |7 nnns |
| 773 | 1 | 8 | |g volume:99 |g year:2005 |g number:4 |g month:10 |g pages:552-559 |
| 856 | 4 | 1 | |u https://doi.org/10.1134/1.2113368 |z lizenzpflichtig |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a SYSFLAG_A | ||
| 912 | |a GBV_OLC | ||
| 912 | |a SSG-OLC-PHY | ||
| 912 | |a GBV_ILN_21 | ||
| 912 | |a GBV_ILN_40 | ||
| 912 | |a GBV_ILN_60 | ||
| 912 | |a GBV_ILN_70 | ||
| 912 | |a GBV_ILN_170 | ||
| 912 | |a GBV_ILN_2004 | ||
| 912 | |a GBV_ILN_4116 | ||
| 951 | |a AR | ||
| 952 | |d 99 |j 2005 |e 4 |c 10 |h 552-559 | ||
| author_variant |
k v b kv kvb v v n vv vvn |
|---|---|
| matchkey_str |
article:0030400X:2005----::arsoitoadopeainihaeomtiioaeprdnnxdahoeiasuyfh |
| hierarchy_sort_str |
2005 |
| publishDate |
2005 |
| allfields |
10.1134/1.2113368 doi (DE-627)OLC2047066654 (DE-He213)1.2113368-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Inc. 2005 Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates. Water Molecule Pyridine Frequency Shift Optical Spectroscopy Functional Method Nechaev, V. V. aut Enthalten in Optics and spectroscopy Nauka/Interperiodica, 1959 99(2005), 4 vom: Okt., Seite 552-559 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:99 year:2005 number:4 month:10 pages:552-559 https://doi.org/10.1134/1.2113368 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_40 GBV_ILN_60 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2004 GBV_ILN_4116 AR 99 2005 4 10 552-559 |
| spelling |
10.1134/1.2113368 doi (DE-627)OLC2047066654 (DE-He213)1.2113368-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Inc. 2005 Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates. Water Molecule Pyridine Frequency Shift Optical Spectroscopy Functional Method Nechaev, V. V. aut Enthalten in Optics and spectroscopy Nauka/Interperiodica, 1959 99(2005), 4 vom: Okt., Seite 552-559 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:99 year:2005 number:4 month:10 pages:552-559 https://doi.org/10.1134/1.2113368 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_40 GBV_ILN_60 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2004 GBV_ILN_4116 AR 99 2005 4 10 552-559 |
| allfields_unstemmed |
10.1134/1.2113368 doi (DE-627)OLC2047066654 (DE-He213)1.2113368-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Inc. 2005 Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates. Water Molecule Pyridine Frequency Shift Optical Spectroscopy Functional Method Nechaev, V. V. aut Enthalten in Optics and spectroscopy Nauka/Interperiodica, 1959 99(2005), 4 vom: Okt., Seite 552-559 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:99 year:2005 number:4 month:10 pages:552-559 https://doi.org/10.1134/1.2113368 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_40 GBV_ILN_60 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2004 GBV_ILN_4116 AR 99 2005 4 10 552-559 |
| allfieldsGer |
10.1134/1.2113368 doi (DE-627)OLC2047066654 (DE-He213)1.2113368-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Inc. 2005 Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates. Water Molecule Pyridine Frequency Shift Optical Spectroscopy Functional Method Nechaev, V. V. aut Enthalten in Optics and spectroscopy Nauka/Interperiodica, 1959 99(2005), 4 vom: Okt., Seite 552-559 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:99 year:2005 number:4 month:10 pages:552-559 https://doi.org/10.1134/1.2113368 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_40 GBV_ILN_60 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2004 GBV_ILN_4116 AR 99 2005 4 10 552-559 |
| allfieldsSound |
10.1134/1.2113368 doi (DE-627)OLC2047066654 (DE-He213)1.2113368-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Inc. 2005 Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates. Water Molecule Pyridine Frequency Shift Optical Spectroscopy Functional Method Nechaev, V. V. aut Enthalten in Optics and spectroscopy Nauka/Interperiodica, 1959 99(2005), 4 vom: Okt., Seite 552-559 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:99 year:2005 number:4 month:10 pages:552-559 https://doi.org/10.1134/1.2113368 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_40 GBV_ILN_60 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2004 GBV_ILN_4116 AR 99 2005 4 10 552-559 |
| language |
English |
| source |
Enthalten in Optics and spectroscopy 99(2005), 4 vom: Okt., Seite 552-559 volume:99 year:2005 number:4 month:10 pages:552-559 |
| sourceStr |
Enthalten in Optics and spectroscopy 99(2005), 4 vom: Okt., Seite 552-559 volume:99 year:2005 number:4 month:10 pages:552-559 |
| format_phy_str_mv |
Article |
| institution |
findex.gbv.de |
| topic_facet |
Water Molecule Pyridine Frequency Shift Optical Spectroscopy Functional Method |
| dewey-raw |
530 |
| isfreeaccess_bool |
false |
| container_title |
Optics and spectroscopy |
| authorswithroles_txt_mv |
Berezin, K. V. @@aut@@ Nechaev, V. V. @@aut@@ |
| publishDateDaySort_date |
2005-10-01T00:00:00Z |
| hierarchy_top_id |
129496499 |
| dewey-sort |
3530 |
| id |
OLC2047066654 |
| language_de |
englisch |
| fullrecord |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">OLC2047066654</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230504105154.0</controlfield><controlfield tag="007">tu</controlfield><controlfield tag="008">200820s2005 xx ||||| 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1134/1.2113368</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)OLC2047066654</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-He213)1.2113368-p</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">530</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">11</subfield><subfield code="2">ssgn</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Berezin, K. V.</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2005</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">ohne Hilfsmittel zu benutzen</subfield><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Band</subfield><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© Pleiades Publishing, Inc. 2005</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Water Molecule</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Pyridine</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Frequency Shift</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Optical Spectroscopy</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Functional Method</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Nechaev, V. V.</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Optics and spectroscopy</subfield><subfield code="d">Nauka/Interperiodica, 1959</subfield><subfield code="g">99(2005), 4 vom: Okt., Seite 552-559</subfield><subfield code="w">(DE-627)129496499</subfield><subfield code="w">(DE-600)207391-2</subfield><subfield code="w">(DE-576)014895048</subfield><subfield code="x">0030-400X</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:99</subfield><subfield code="g">year:2005</subfield><subfield code="g">number:4</subfield><subfield code="g">month:10</subfield><subfield code="g">pages:552-559</subfield></datafield><datafield tag="856" ind1="4" ind2="1"><subfield code="u">https://doi.org/10.1134/1.2113368</subfield><subfield code="z">lizenzpflichtig</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_OLC</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHY</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_21</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4116</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">99</subfield><subfield code="j">2005</subfield><subfield code="e">4</subfield><subfield code="c">10</subfield><subfield code="h">552-559</subfield></datafield></record></collection>
|
| author |
Berezin, K. V. |
| spellingShingle |
Berezin, K. V. ddc 530 ssgn 11 misc Water Molecule misc Pyridine misc Frequency Shift misc Optical Spectroscopy misc Functional Method Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum |
| authorStr |
Berezin, K. V. |
| ppnlink_with_tag_str_mv |
@@773@@(DE-627)129496499 |
| format |
Article |
| dewey-ones |
530 - Physics |
| delete_txt_mv |
keep |
| author_role |
aut aut |
| collection |
OLC |
| remote_str |
false |
| illustrated |
Not Illustrated |
| issn |
0030-400X |
| topic_title |
530 VZ 11 ssgn Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum Water Molecule Pyridine Frequency Shift Optical Spectroscopy Functional Method |
| topic |
ddc 530 ssgn 11 misc Water Molecule misc Pyridine misc Frequency Shift misc Optical Spectroscopy misc Functional Method |
| topic_unstemmed |
ddc 530 ssgn 11 misc Water Molecule misc Pyridine misc Frequency Shift misc Optical Spectroscopy misc Functional Method |
| topic_browse |
ddc 530 ssgn 11 misc Water Molecule misc Pyridine misc Frequency Shift misc Optical Spectroscopy misc Functional Method |
| format_facet |
Aufsätze Gedruckte Aufsätze |
| format_main_str_mv |
Text Zeitschrift/Artikel |
| carriertype_str_mv |
nc |
| hierarchy_parent_title |
Optics and spectroscopy |
| hierarchy_parent_id |
129496499 |
| dewey-tens |
530 - Physics |
| hierarchy_top_title |
Optics and spectroscopy |
| isfreeaccess_txt |
false |
| familylinks_str_mv |
(DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 |
| title |
Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum |
| ctrlnum |
(DE-627)OLC2047066654 (DE-He213)1.2113368-p |
| title_full |
Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum |
| author_sort |
Berezin, K. V. |
| journal |
Optics and spectroscopy |
| journalStr |
Optics and spectroscopy |
| lang_code |
eng |
| isOA_bool |
false |
| dewey-hundreds |
500 - Science |
| recordtype |
marc |
| publishDateSort |
2005 |
| contenttype_str_mv |
txt |
| container_start_page |
552 |
| author_browse |
Berezin, K. V. Nechaev, V. V. |
| container_volume |
99 |
| class |
530 VZ 11 ssgn |
| format_se |
Aufsätze |
| author-letter |
Berezin, K. V. |
| doi_str_mv |
10.1134/1.2113368 |
| dewey-full |
530 |
| title_sort |
pair association and complexation with water of matrix-isolated pyridine n-oxide: a theoretical study of their manifestations in the ir spectrum |
| title_auth |
Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum |
| abstract |
Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates. © Pleiades Publishing, Inc. 2005 |
| abstractGer |
Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates. © Pleiades Publishing, Inc. 2005 |
| abstract_unstemmed |
Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates. © Pleiades Publishing, Inc. 2005 |
| collection_details |
GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_40 GBV_ILN_60 GBV_ILN_70 GBV_ILN_170 GBV_ILN_2004 GBV_ILN_4116 |
| container_issue |
4 |
| title_short |
Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum |
| url |
https://doi.org/10.1134/1.2113368 |
| remote_bool |
false |
| author2 |
Nechaev, V. V. |
| author2Str |
Nechaev, V. V. |
| ppnlink |
129496499 |
| mediatype_str_mv |
n |
| isOA_txt |
false |
| hochschulschrift_bool |
false |
| doi_str |
10.1134/1.2113368 |
| up_date |
2024-07-03T13:40:18.992Z |
| _version_ |
1803565419980652544 |
| fullrecord_marcxml |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">OLC2047066654</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230504105154.0</controlfield><controlfield tag="007">tu</controlfield><controlfield tag="008">200820s2005 xx ||||| 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1134/1.2113368</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)OLC2047066654</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-He213)1.2113368-p</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">530</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">11</subfield><subfield code="2">ssgn</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Berezin, K. V.</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Pair association and complexation with water of matrix-isolated pyridine N-oxide: A theoretical study of their manifestations in the IR spectrum</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2005</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">ohne Hilfsmittel zu benutzen</subfield><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Band</subfield><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© Pleiades Publishing, Inc. 2005</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract The structure and the IR spectra of three types of pair associates of pyridine N-oxide, as well as of three different complexes of this compound with one or two water molecules, are calculated in terms of the supramolecular approach by the B3LYP/6-311+G(d, p) hybrid density functional method. The experimentally observed IR spectrum of pyridine N-oxide in a low-temperature Ar matrix is theoretically interpreted in detail. The agreement in sign and magnitude between all the calculated and observed frequency shifts of fundamental vibrations shows that the hydrogen-bonded complexes make the main contribution to the formation of complex bands of self-associates.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Water Molecule</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Pyridine</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Frequency Shift</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Optical Spectroscopy</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Functional Method</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Nechaev, V. V.</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Optics and spectroscopy</subfield><subfield code="d">Nauka/Interperiodica, 1959</subfield><subfield code="g">99(2005), 4 vom: Okt., Seite 552-559</subfield><subfield code="w">(DE-627)129496499</subfield><subfield code="w">(DE-600)207391-2</subfield><subfield code="w">(DE-576)014895048</subfield><subfield code="x">0030-400X</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:99</subfield><subfield code="g">year:2005</subfield><subfield code="g">number:4</subfield><subfield code="g">month:10</subfield><subfield code="g">pages:552-559</subfield></datafield><datafield tag="856" ind1="4" ind2="1"><subfield code="u">https://doi.org/10.1134/1.2113368</subfield><subfield code="z">lizenzpflichtig</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_OLC</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHY</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_21</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4116</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">99</subfield><subfield code="j">2005</subfield><subfield code="e">4</subfield><subfield code="c">10</subfield><subfield code="h">552-559</subfield></datafield></record></collection>
|
| score |
7.400939 |