CONFORMATIONAL-ANALYSIS OF ALICYCLIC COMPOUNDS WITH SULFUR-OXYGEN INTERACTIONS .4. THEORETICAL CALCULATIONS ON 2-METHYLSULPHONYL-1-PHENYLETHANOL

被引：6

作者：

ALCUDIA, F ^{[1
]}

GARCIARUANO, JL ^{[1
]}

SIEIRO, C ^{[1
]}

机构：

[1] UNIV AUTONOMA MADRID, CSIC, CTR COORDINADO, DEPT ELECTROQUIM, MADRID 34, SPAIN

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1979年 / 52卷 / 01期

关键词：

D O I：

10.1016/0022-2860(79)80102-7

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：

This paper is a theoretical conformational analysis of 2-methylsulphonyl-1-phenylethanol, previously studied experimentally by 1H NMR spectroscopy. CNDO/2 is used in the original parametrization. The calculations predict, as being more stable, the conformation in which the methylsulphonyl group has an anti disposition with respect to the phenyl group. The different bonded and non-bonded interactions are analyzed in order to explain the stabilization factors. © 1979.

引用

页码：135 / 141

页数：7

共 7 条

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