A COMPUTATIONAL STUDY ON SOME SELENIUM-CONTAINING NAPHTHALENE DERIVATIVES

被引：0
作者：
Tuerker, Lemi [1 ]
机构：
[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey
来源：
POLYCYCLIC AROMATIC COMPOUNDS | 2009年 / 29卷 / 05期
关键词：
DFT; naphthalene; NICS; selenanaphthalene derivatives; selenium; PLANT-GROWTH; AROMATICITY; EXCHANGE; SULFUR;
D O I：
10.1080/10406630903454844
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
A quantum chemical study, based on DFT theory is presented which considers certain selenium-containing naphthalene derivatives, including a keto group together with a Se atom embedded in either a five- or six-membered ring fused with naphthalene moiety. The corresponding enol structures also are considered. The quantum chemical and IR data collected are analyzed and NICS(0) values have been obtained.
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页码：315 / 332
页数：18
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