International Journal of Quantum Chemistry, ( ISI ), Volume (121), No (21), Year (2021-7)

Title : ( Substituent effects and mechanism studies in CO2 transformation to benzoxazinone derivatives as worthwhile N‐containing heterocycles: Insight from Density functional theory )

Authors: Hossein Sabet-Sarvestani , Hossein Eshghi , Mohammad Izadyar ,

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Abstract

The substituted arynes, an imine compound, and atmospheric CO2 have been considered as the starting materials in a theoretical study of a CO2 transformation to N-containing heterocycles. Functional groups show substantial effects on the studied mechanisms. The obtained results show that Mechanism A, in which the imine compound is added to arynes, is the most probable mechanism. Kinetic studies are performed by the energetic span model. The transition stats of Step 1 and the corresponding intermediates are the turnover-frequency determining transition state (TDTS) and turnover-frequency determining intermediate (TDI), respectively. Also, electron localization function (ELF) analyses reveal that the electron densities of developing monosynaptic basins on the carbon atom (V[C]) at the transition state show a good linear correlation with the calculated energy values of TDTS. Electron-withdrawing and electron-releasing characters of the substituents affect the TDTS energy values.

Keywords

, CO2 transformation; N, containing heterocycle; energetic span model
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@article{paperid:1085769,
author = {Sabet-Sarvestani, Hossein and Eshghi, Hossein and Izadyar, Mohammad},
title = {Substituent effects and mechanism studies in CO2 transformation to benzoxazinone derivatives as worthwhile N‐containing heterocycles: Insight from Density functional theory},
journal = {International Journal of Quantum Chemistry},
year = {2021},
volume = {121},
number = {21},
month = {July},
issn = {0020-7608},
keywords = {CO2 transformation; N-containing heterocycle; energetic span model},
}

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%0 Journal Article
%T Substituent effects and mechanism studies in CO2 transformation to benzoxazinone derivatives as worthwhile N‐containing heterocycles: Insight from Density functional theory
%A Sabet-Sarvestani, Hossein
%A Eshghi, Hossein
%A Izadyar, Mohammad
%J International Journal of Quantum Chemistry
%@ 0020-7608
%D 2021

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