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


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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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