On the selenepin/benzene selenide valence tautomerizations: electronic and steric effects at theoretical levels

被引：3

作者：

Kassaee, M. Z. ^{[1
]}

Musavi, S. M. ^{[1
]}

Majdi, M. ^{[1
]}

机构：

[1] Tarbiat Modares Univ, Dept Chem, Tehran, Iran

来源：

STRUCTURAL CHEMISTRY | 2009年 / 20卷 / 03期

关键词：

Selenepin; Benzene selenide; Valence tautomerization; Ab initio; DFT; DENSITY-FUNCTIONAL THEORY; X-RAY STRUCTURES; 1,3-SELENAZINE DERIVATIVES; ORGANOSELENIUM COMPOUNDS; VIBRATIONAL ANALYSIS; CRYSTAL-STRUCTURE; SELENONIUM SALT; AROMATICITY; BENZENE; ANTIBACTERIAL;

D O I：

10.1007/s11224-008-9396-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Tautomerization in selenepin (1) benzenea double dagger OE selenide (2) binary system is found to favor, 2, at HF, MP2, and B3LYP levels, using 6-311G* basis set. Electronic effects appear to have small effects on 1a double dagger OE 2 equilibria and show little impact on the conformational ring inversions of 1, at the same levels. In contrast, steric effects effectively decrease a dagger H values in an order inversely proportional to the size of the substituents employed (Me > Et > i-Pr). A possible Se extrusion is suggested to be the main reason why no 2 has ever been detected experimentally.

引用

页码：369 / 376

页数：8

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