Quantum chemical calculation of normal molecular vibrations for substituted five-member chalcogen heterocyclic compounds taking anharmonicity into account
The DFT/B3LYP/6-31G* method is used in an anharmonic approximation to analyze the vibrational spectra of substituted furan, thiophene, and selenophene (3,4- and 2,5-dimethyl-, dichloro-, and diaza-; and 2,3,4,5-tetrachloro-). The influence of resonance effects is clarified.
Gespeichert in:
| Autor*in: |
Élkin, P. M. [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2009 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer Science+Business Media, Inc. 2009 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of applied spectroscopy - Springer US, 1966, 76(2009), 2 vom: März, Seite 156-161 |
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| Übergeordnetes Werk: |
volume:76 ; year:2009 ; number:2 ; month:03 ; pages:156-161 |
| Links: |
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| DOI / URN: |
10.1007/s10812-009-9170-6 |
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| 520 | |a The DFT/B3LYP/6-31G* method is used in an anharmonic approximation to analyze the vibrational spectra of substituted furan, thiophene, and selenophene (3,4- and 2,5-dimethyl-, dichloro-, and diaza-; and 2,3,4,5-tetrachloro-). The influence of resonance effects is clarified. | ||
| 650 | 4 | |a anharmonic analysis of vibrational spectra | |
| 650 | 4 | |a substituted furan | |
| 650 | 4 | |a thiophene | |
| 650 | 4 | |a selenophene | |
| 650 | 4 | |a anharmonic constants | |
| 650 | 4 | |a Fermi resonances | |
| 700 | 1 | |a Érman, E. A. |4 aut | |
| 700 | 1 | |a Pulin, O. V. |4 aut | |
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10.1007/s10812-009-9170-6 doi (DE-627)OLC2034675630 (DE-He213)s10812-009-9170-6-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Élkin, P. M. verfasserin aut Quantum chemical calculation of normal molecular vibrations for substituted five-member chalcogen heterocyclic compounds taking anharmonicity into account 2009 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, Inc. 2009 The DFT/B3LYP/6-31G* method is used in an anharmonic approximation to analyze the vibrational spectra of substituted furan, thiophene, and selenophene (3,4- and 2,5-dimethyl-, dichloro-, and diaza-; and 2,3,4,5-tetrachloro-). The influence of resonance effects is clarified. anharmonic analysis of vibrational spectra substituted furan thiophene selenophene anharmonic constants Fermi resonances Érman, E. A. aut Pulin, O. V. aut Enthalten in Journal of applied spectroscopy Springer US, 1966 76(2009), 2 vom: März, Seite 156-161 (DE-627)129972495 (DE-600)410515-1 (DE-576)015535800 0021-9037 nnns volume:76 year:2009 number:2 month:03 pages:156-161 https://doi.org/10.1007/s10812-009-9170-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE GBV_ILN_70 AR 76 2009 2 03 156-161 |
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10.1007/s10812-009-9170-6 doi (DE-627)OLC2034675630 (DE-He213)s10812-009-9170-6-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Élkin, P. M. verfasserin aut Quantum chemical calculation of normal molecular vibrations for substituted five-member chalcogen heterocyclic compounds taking anharmonicity into account 2009 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, Inc. 2009 The DFT/B3LYP/6-31G* method is used in an anharmonic approximation to analyze the vibrational spectra of substituted furan, thiophene, and selenophene (3,4- and 2,5-dimethyl-, dichloro-, and diaza-; and 2,3,4,5-tetrachloro-). The influence of resonance effects is clarified. anharmonic analysis of vibrational spectra substituted furan thiophene selenophene anharmonic constants Fermi resonances Érman, E. A. aut Pulin, O. V. aut Enthalten in Journal of applied spectroscopy Springer US, 1966 76(2009), 2 vom: März, Seite 156-161 (DE-627)129972495 (DE-600)410515-1 (DE-576)015535800 0021-9037 nnns volume:76 year:2009 number:2 month:03 pages:156-161 https://doi.org/10.1007/s10812-009-9170-6 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE GBV_ILN_70 AR 76 2009 2 03 156-161 |
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Quantum chemical calculation of normal molecular vibrations for substituted five-member chalcogen heterocyclic compounds taking anharmonicity into account |
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The DFT/B3LYP/6-31G* method is used in an anharmonic approximation to analyze the vibrational spectra of substituted furan, thiophene, and selenophene (3,4- and 2,5-dimethyl-, dichloro-, and diaza-; and 2,3,4,5-tetrachloro-). The influence of resonance effects is clarified. © Springer Science+Business Media, Inc. 2009 |
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The DFT/B3LYP/6-31G* method is used in an anharmonic approximation to analyze the vibrational spectra of substituted furan, thiophene, and selenophene (3,4- and 2,5-dimethyl-, dichloro-, and diaza-; and 2,3,4,5-tetrachloro-). The influence of resonance effects is clarified. © Springer Science+Business Media, Inc. 2009 |
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The DFT/B3LYP/6-31G* method is used in an anharmonic approximation to analyze the vibrational spectra of substituted furan, thiophene, and selenophene (3,4- and 2,5-dimethyl-, dichloro-, and diaza-; and 2,3,4,5-tetrachloro-). The influence of resonance effects is clarified. © Springer Science+Business Media, Inc. 2009 |
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M.</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Quantum chemical calculation of normal molecular vibrations for substituted five-member chalcogen heterocyclic compounds taking anharmonicity into account</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2009</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">© Springer Science+Business Media, Inc. 2009</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">The DFT/B3LYP/6-31G* method is used in an anharmonic approximation to analyze the vibrational spectra of substituted furan, thiophene, and selenophene (3,4- and 2,5-dimethyl-, dichloro-, and diaza-; and 2,3,4,5-tetrachloro-). 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