The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study

Abstract The analysis of reactivity indices suggests the polar nature of the [2+3] cycloaddition of a-phenylnitroethene to (Z)-C,N-diphenylnitrone. Similar conclusions can be drawn from the investigation of the reaction pathways using the B3LYP/6-31g(d) algorithm. This shows that the cycloaddition m...
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Gespeichert in:

Autor*in:	Jasiński, Radomir [verfasserIn] Mikulska, Maria Barański, Andrzej

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2012

Schlagwörter:	[2+3] cycloaddition Nitrone Nitroalkene Mechanism DFT calculations

Anmerkung:	© Versita Warsaw and Springer-Verlag Wien 2012

Übergeordnetes Werk:	Enthalten in: Central European journal of chemistry - Warsaw : Central European Science Journals, 2003, 11(2012), 3 vom: 28. Dez., Seite 404-412
Übergeordnetes Werk:	volume:11 ; year:2012 ; number:3 ; day:28 ; month:12 ; pages:404-412

Links:	Volltext

DOI / URN:	10.2478/s11532-012-0169-0

Katalog-ID:	SPR020967780

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245	1	4	\|a The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study
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520			\|a Abstract The analysis of reactivity indices suggests the polar nature of the [2+3] cycloaddition of a-phenylnitroethene to (Z)-C,N-diphenylnitrone. Similar conclusions can be drawn from the investigation of the reaction pathways using the B3LYP/6-31g(d) algorithm. This shows that the cycloaddition mechanism depends on the polarity of the reaction medium. A one-step mechanism is followed in the gas phase and toluene in all the theoretically possible pathways. In more polar media (nitromethane, water), a zwitterionic, two-step rather than a one-step mechanism occurs in the pathway leading to 3,4-trans-2,3,5-triphenyl-4-nitroisoxazolidine. Graphical abstract
650		4	\|a [2+3] cycloaddition \|7 (dpeaa)DE-He213
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allfields	10.2478/s11532-012-0169-0 doi (DE-627)SPR020967780 (SPR)s11532-012-0169-0-e DE-627 ger DE-627 rakwb eng Jasiński, Radomir verfasserin aut The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Versita Warsaw and Springer-Verlag Wien 2012 Abstract The analysis of reactivity indices suggests the polar nature of the [2+3] cycloaddition of a-phenylnitroethene to (Z)-C,N-diphenylnitrone. Similar conclusions can be drawn from the investigation of the reaction pathways using the B3LYP/6-31g(d) algorithm. This shows that the cycloaddition mechanism depends on the polarity of the reaction medium. A one-step mechanism is followed in the gas phase and toluene in all the theoretically possible pathways. In more polar media (nitromethane, water), a zwitterionic, two-step rather than a one-step mechanism occurs in the pathway leading to 3,4-trans-2,3,5-triphenyl-4-nitroisoxazolidine. Graphical abstract [2+3] cycloaddition (dpeaa)DE-He213 Nitrone (dpeaa)DE-He213 Nitroalkene (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Mikulska, Maria aut Barański, Andrzej aut Enthalten in Central European journal of chemistry Warsaw : Central European Science Journals, 2003 11(2012), 3 vom: 28. Dez., Seite 404-412 (DE-627)358627516 (DE-600)2097193-X 1644-3624 nnns volume:11 year:2012 number:3 day:28 month:12 pages:404-412 https://dx.doi.org/10.2478/s11532-012-0169-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2014 GBV_ILN_2190 GBV_ILN_2522 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2012 3 28 12 404-412
spelling	10.2478/s11532-012-0169-0 doi (DE-627)SPR020967780 (SPR)s11532-012-0169-0-e DE-627 ger DE-627 rakwb eng Jasiński, Radomir verfasserin aut The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Versita Warsaw and Springer-Verlag Wien 2012 Abstract The analysis of reactivity indices suggests the polar nature of the [2+3] cycloaddition of a-phenylnitroethene to (Z)-C,N-diphenylnitrone. Similar conclusions can be drawn from the investigation of the reaction pathways using the B3LYP/6-31g(d) algorithm. This shows that the cycloaddition mechanism depends on the polarity of the reaction medium. A one-step mechanism is followed in the gas phase and toluene in all the theoretically possible pathways. In more polar media (nitromethane, water), a zwitterionic, two-step rather than a one-step mechanism occurs in the pathway leading to 3,4-trans-2,3,5-triphenyl-4-nitroisoxazolidine. Graphical abstract [2+3] cycloaddition (dpeaa)DE-He213 Nitrone (dpeaa)DE-He213 Nitroalkene (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Mikulska, Maria aut Barański, Andrzej aut Enthalten in Central European journal of chemistry Warsaw : Central European Science Journals, 2003 11(2012), 3 vom: 28. Dez., Seite 404-412 (DE-627)358627516 (DE-600)2097193-X 1644-3624 nnns volume:11 year:2012 number:3 day:28 month:12 pages:404-412 https://dx.doi.org/10.2478/s11532-012-0169-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2014 GBV_ILN_2190 GBV_ILN_2522 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2012 3 28 12 404-412
allfields_unstemmed	10.2478/s11532-012-0169-0 doi (DE-627)SPR020967780 (SPR)s11532-012-0169-0-e DE-627 ger DE-627 rakwb eng Jasiński, Radomir verfasserin aut The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Versita Warsaw and Springer-Verlag Wien 2012 Abstract The analysis of reactivity indices suggests the polar nature of the [2+3] cycloaddition of a-phenylnitroethene to (Z)-C,N-diphenylnitrone. Similar conclusions can be drawn from the investigation of the reaction pathways using the B3LYP/6-31g(d) algorithm. This shows that the cycloaddition mechanism depends on the polarity of the reaction medium. A one-step mechanism is followed in the gas phase and toluene in all the theoretically possible pathways. In more polar media (nitromethane, water), a zwitterionic, two-step rather than a one-step mechanism occurs in the pathway leading to 3,4-trans-2,3,5-triphenyl-4-nitroisoxazolidine. Graphical abstract [2+3] cycloaddition (dpeaa)DE-He213 Nitrone (dpeaa)DE-He213 Nitroalkene (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Mikulska, Maria aut Barański, Andrzej aut Enthalten in Central European journal of chemistry Warsaw : Central European Science Journals, 2003 11(2012), 3 vom: 28. Dez., Seite 404-412 (DE-627)358627516 (DE-600)2097193-X 1644-3624 nnns volume:11 year:2012 number:3 day:28 month:12 pages:404-412 https://dx.doi.org/10.2478/s11532-012-0169-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2014 GBV_ILN_2190 GBV_ILN_2522 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2012 3 28 12 404-412
allfieldsGer	10.2478/s11532-012-0169-0 doi (DE-627)SPR020967780 (SPR)s11532-012-0169-0-e DE-627 ger DE-627 rakwb eng Jasiński, Radomir verfasserin aut The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Versita Warsaw and Springer-Verlag Wien 2012 Abstract The analysis of reactivity indices suggests the polar nature of the [2+3] cycloaddition of a-phenylnitroethene to (Z)-C,N-diphenylnitrone. Similar conclusions can be drawn from the investigation of the reaction pathways using the B3LYP/6-31g(d) algorithm. This shows that the cycloaddition mechanism depends on the polarity of the reaction medium. A one-step mechanism is followed in the gas phase and toluene in all the theoretically possible pathways. In more polar media (nitromethane, water), a zwitterionic, two-step rather than a one-step mechanism occurs in the pathway leading to 3,4-trans-2,3,5-triphenyl-4-nitroisoxazolidine. Graphical abstract [2+3] cycloaddition (dpeaa)DE-He213 Nitrone (dpeaa)DE-He213 Nitroalkene (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Mikulska, Maria aut Barański, Andrzej aut Enthalten in Central European journal of chemistry Warsaw : Central European Science Journals, 2003 11(2012), 3 vom: 28. Dez., Seite 404-412 (DE-627)358627516 (DE-600)2097193-X 1644-3624 nnns volume:11 year:2012 number:3 day:28 month:12 pages:404-412 https://dx.doi.org/10.2478/s11532-012-0169-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2014 GBV_ILN_2190 GBV_ILN_2522 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2012 3 28 12 404-412
allfieldsSound	10.2478/s11532-012-0169-0 doi (DE-627)SPR020967780 (SPR)s11532-012-0169-0-e DE-627 ger DE-627 rakwb eng Jasiński, Radomir verfasserin aut The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Versita Warsaw and Springer-Verlag Wien 2012 Abstract The analysis of reactivity indices suggests the polar nature of the [2+3] cycloaddition of a-phenylnitroethene to (Z)-C,N-diphenylnitrone. Similar conclusions can be drawn from the investigation of the reaction pathways using the B3LYP/6-31g(d) algorithm. This shows that the cycloaddition mechanism depends on the polarity of the reaction medium. A one-step mechanism is followed in the gas phase and toluene in all the theoretically possible pathways. In more polar media (nitromethane, water), a zwitterionic, two-step rather than a one-step mechanism occurs in the pathway leading to 3,4-trans-2,3,5-triphenyl-4-nitroisoxazolidine. Graphical abstract [2+3] cycloaddition (dpeaa)DE-He213 Nitrone (dpeaa)DE-He213 Nitroalkene (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213 Mikulska, Maria aut Barański, Andrzej aut Enthalten in Central European journal of chemistry Warsaw : Central European Science Journals, 2003 11(2012), 3 vom: 28. Dez., Seite 404-412 (DE-627)358627516 (DE-600)2097193-X 1644-3624 nnns volume:11 year:2012 number:3 day:28 month:12 pages:404-412 https://dx.doi.org/10.2478/s11532-012-0169-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_150 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2014 GBV_ILN_2190 GBV_ILN_2522 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2012 3 28 12 404-412
language	English
source	Enthalten in Central European journal of chemistry 11(2012), 3 vom: 28. Dez., Seite 404-412 volume:11 year:2012 number:3 day:28 month:12 pages:404-412
sourceStr	Enthalten in Central European journal of chemistry 11(2012), 3 vom: 28. Dez., Seite 404-412 volume:11 year:2012 number:3 day:28 month:12 pages:404-412
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	[2+3] cycloaddition Nitrone Nitroalkene Mechanism DFT calculations
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container_title	Central European journal of chemistry
authorswithroles_txt_mv	Jasiński, Radomir @@aut@@ Mikulska, Maria @@aut@@ Barański, Andrzej @@aut@@
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author	Jasiński, Radomir
spellingShingle	Jasiński, Radomir misc [2+3] cycloaddition misc Nitrone misc Nitroalkene misc Mechanism misc DFT calculations The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study
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topic_title	The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study [2+3] cycloaddition (dpeaa)DE-He213 Nitrone (dpeaa)DE-He213 Nitroalkene (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 DFT calculations (dpeaa)DE-He213
topic	misc [2+3] cycloaddition misc Nitrone misc Nitroalkene misc Mechanism misc DFT calculations
topic_unstemmed	misc [2+3] cycloaddition misc Nitrone misc Nitroalkene misc Mechanism misc DFT calculations
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title	The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study
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title_full	The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study
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title_sort	reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (z)-c,n-diphenylnitrone in the light of a b3lyp/6-31g(d) computational study
title_auth	The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study
abstract	Abstract The analysis of reactivity indices suggests the polar nature of the [2+3] cycloaddition of a-phenylnitroethene to (Z)-C,N-diphenylnitrone. Similar conclusions can be drawn from the investigation of the reaction pathways using the B3LYP/6-31g(d) algorithm. This shows that the cycloaddition mechanism depends on the polarity of the reaction medium. A one-step mechanism is followed in the gas phase and toluene in all the theoretically possible pathways. In more polar media (nitromethane, water), a zwitterionic, two-step rather than a one-step mechanism occurs in the pathway leading to 3,4-trans-2,3,5-triphenyl-4-nitroisoxazolidine. Graphical abstract © Versita Warsaw and Springer-Verlag Wien 2012
abstractGer	Abstract The analysis of reactivity indices suggests the polar nature of the [2+3] cycloaddition of a-phenylnitroethene to (Z)-C,N-diphenylnitrone. Similar conclusions can be drawn from the investigation of the reaction pathways using the B3LYP/6-31g(d) algorithm. This shows that the cycloaddition mechanism depends on the polarity of the reaction medium. A one-step mechanism is followed in the gas phase and toluene in all the theoretically possible pathways. In more polar media (nitromethane, water), a zwitterionic, two-step rather than a one-step mechanism occurs in the pathway leading to 3,4-trans-2,3,5-triphenyl-4-nitroisoxazolidine. Graphical abstract © Versita Warsaw and Springer-Verlag Wien 2012
abstract_unstemmed	Abstract The analysis of reactivity indices suggests the polar nature of the [2+3] cycloaddition of a-phenylnitroethene to (Z)-C,N-diphenylnitrone. Similar conclusions can be drawn from the investigation of the reaction pathways using the B3LYP/6-31g(d) algorithm. This shows that the cycloaddition mechanism depends on the polarity of the reaction medium. A one-step mechanism is followed in the gas phase and toluene in all the theoretically possible pathways. In more polar media (nitromethane, water), a zwitterionic, two-step rather than a one-step mechanism occurs in the pathway leading to 3,4-trans-2,3,5-triphenyl-4-nitroisoxazolidine. Graphical abstract © Versita Warsaw and Springer-Verlag Wien 2012
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title_short	The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study
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The reaction mechanism of the [2+3] cycloaddition between α-phenylnitroethene and (Z)-C,N-diphenylnitrone in the light of a B3LYP/6-31G(d) computational study

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