A LFER analysis of the singlet-triplet gap in a series of sixty-six carbenes

被引：21

作者：

Alkorta, Ibon ^{[1
]}

Elguero, Jose ^{[1
]}

机构：

[1] CSIC, IQM, Juan de la Cierva 3, E-28006 Madrid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2018年 / 691卷

关键词：

Carbenes; Singlet-triplet gap; G4; Excluded regions; C-13; NMR; GIAO; MOLECULAR-ORBITAL METHODS; CARBOCATIONS; BONDS;

D O I：

10.1016/j.cplett.2017.10.059

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio G4 calculations have been performed to investigate the singlet-triplet gap in a series of 66 simple carbenes. Energies and geometries were analyzed. An additive model has been explored that include four interaction terms. An abnormal behavior of the cyano group has been found. The C-13 absolute shieldings of the carbenic carbon atom were calculated at the GIAO/B3LYP/6-311++G(d, p). (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：33 / 36

页数：4

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