Ab initio studies of hindered aryl rotations of methaqualone, mecloqualone, and 3-(2,6-difluorophenyl)-2-methyl-4(3H)-quinazolinone

被引：14

作者：

Azanli, E

Rothchild, R

Sapse, AM

机构：

[1] CUNY John Jay Coll Criminal Justice, Dept Sci, New York, NY 10019 USA

[2] CUNY, Grad Ctr, Doctoral Fac, New York, NY 10016 USA

[3] Rockefeller Univ, New York, NY 10021 USA

来源：

SPECTROSCOPY LETTERS | 2002年 / 35卷 / 02期

关键词：

hindered rotation; 3-aryl-2-methyl-4(3H)-quinazolinones; methaqualone; mecloqualone; Hartree-Fock 6-31G*; axial chirality;

D O I：

10.1081/SL-120003811

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Rotational barriers for the rotation of an N-aryl group were investigated via ab initio (Hartree-Fock) calculations in methaqualone, mecloqualone and 3-(2,6-difluorophenyl)-2-methyl-4(3H)-quinazolinone. It was found that the NI atom acquires an sp(3) character in conformations with high steric hindrance. The geometrical parameters of the molecules undergo small changes intended to alleviate the steric hindrance.

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页码：257 / 274

页数：18

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