The correlation between aromaticity and stability in planar N2X2 (X = O, S, SE, and TE) species

被引：3
|
作者：
Zhang, Yan
Xu, Yu
Li, Qian Shu [1 ]
机构：
[1] Beijing Inst Technol, Inst Chem Phys, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China
[2] Natl Cent Univ, Coll Live & Environm Sci, Beijing 100081, Peoples R China
来源：
MOLECULAR PHYSICS | 2007年 / 105卷 / 13-14期
关键词：
D O I：
10.1080/00268970701444649
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：
Five isomers of N2O2 and a series of planar alternate four- membered ring N2X2 ( X = O, S, Se, and Te) species have been examined with both the B3LYP and the CCSD methods. The 6- 311+G * basis set is used for O, S, Se and the SDD pseudo potential basis set is used for the heavier atom Te. The aromaticity, the stability, and the relationship between them, are discussed in terms of the nucleus independent chemical shifts ( NICS), the transition state ( TS) barriers. Little correlation is observed between aromaticity and stability of the present species.
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页码：1883 / 1889
页数：7
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