A THEORETICAL INVESTIGATION OF THE N-OXIDE MOIETY

被引：5
|
作者：
PERNI, RB
KOWALCZYK, PJ
TREASURYWALA, AM
TRACY, M
机构：
[1] STERLING WINTHROP,DIV PHARMACEUT RES,DEPT BIOPHYS & COMPUTAT CHEM,COLLEGEVILLE,PA 19426
[2] SRI INT,BIOORGAN CHEM LAB,MENLO PK,CA 94025
来源：
TETRAHEDRON LETTERS | 1995年 / 36卷 / 05期
关键词：
D O I：
10.1016/0040-4039(94)02356-G
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
Molecular orbital calculations were carried out for pyridine-1-oxide and to determine the level of theory required to accurately represent the N-O bond. The results clearly show that semi-empirical calculations fail to reproduce experimental values for bond lengths in pyridine-1-oxide. Lower level ab initio basis sets also provided poor results. STO-6-31G** does, however provide good agreement with experiment for the N-O bond lengths of pyridine-1-oxide.
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页码：699 / 702
页数：4
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