DFT theoretical studies of alkali metal acetylenic thiolates

被引：4

作者：

Petrov, ML ^{[1
]}

Belyakov, AV ^{[1
]}

机构：

[1] St Petersburg State Univ, St Petersburg 198013, Russia

来源：

TETRAHEDRON LETTERS | 2003年 / 44卷 / 03期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1016/S0040-4039(02)02576-5

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

It follows from DFT calculations of acetylenic thiolates and their structural isomers-thioketenes and thiirenes that only the acetylenic type is stable. Most of the negative charge is concentrated on the sulfur atom. The influence of the cation (Li, Na, K) and the acetylenic substituent on the electronic structure and geometry of the thiolates is investigated. DFT calculations of IR and C-13 NMR spectra of phenylethynethiolate potassium are in agreement with experimental data. (C) 2002 Elsevier Science Ltd. All rights reserved.

引用

页码：599 / 601

页数：3

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