Quantum chemical study of the influence of electronic factors on the thermodynamic characteristics of 1,3-dipolar cycloaddition of benzonitrile oxides and benzonitrile sulfides to weakly activated alkenes
- 作者: Chudov K.A.1, Chuvylkin N.D.1, Tsyganov D.V.1, Purygin P.P.2, Seeboth N.3, Salit A.3, Ivanov S.N.3, Krayushkin M.M.1
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隶属关系:
- N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
- Samara State University
- Manufacture Française des Pneumatiques Michelin
- 期: 卷 65, 编号 12 (2016)
- 页面: 2978-2981
- 栏目: Brief Communications
- URL: https://ogarev-online.ru/1066-5285/article/view/239751
- DOI: https://doi.org/10.1007/s11172-016-1688-1
- ID: 239751
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详细
The main thermodynamic characteristics of the reactions of para-substituted benzonitrile oxides and benzonitrile sulfides with propylene were calculated by the density functional theory (DFT) method with the B3LYP hybrid functional and 6-31G(d) split-valence basis set using the Gaussian 09 program package. In all cases, introduction of the electron-withdrawing nitro group into the dipole molecule promotes the cycloaddition reaction.
作者简介
K. Chudov
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
编辑信件的主要联系方式.
Email: k4udov@gmail.com
俄罗斯联邦, 47 Leninsky prosp., Moscow, 119991
N. Chuvylkin
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Email: k4udov@gmail.com
俄罗斯联邦, 47 Leninsky prosp., Moscow, 119991
D. Tsyganov
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Email: k4udov@gmail.com
俄罗斯联邦, 47 Leninsky prosp., Moscow, 119991
P. Purygin
Samara State University
Email: k4udov@gmail.com
俄罗斯联邦, 1 ul. Akad. Pavlova, Samara, 443011
N. Seeboth
Manufacture Française des Pneumatiques Michelin
Email: k4udov@gmail.com
法国, 23 Place des Carmes-Déchaux, Clermont-Ferrand Cedex 09, 63040
A.-F. Salit
Manufacture Française des Pneumatiques Michelin
Email: k4udov@gmail.com
法国, 23 Place des Carmes-Déchaux, Clermont-Ferrand Cedex 09, 63040
S. Ivanov
Manufacture Française des Pneumatiques Michelin
Email: k4udov@gmail.com
法国, 23 Place des Carmes-Déchaux, Clermont-Ferrand Cedex 09, 63040
M. Krayushkin
N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Email: k4udov@gmail.com
俄罗斯联邦, 47 Leninsky prosp., Moscow, 119991
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