THEORETICAL PREDICTIONS OF STRUCTURES AND VIBRATIONAL INFRARED FREQUENCIES .1. MERCAPTANS AND SULFIDES

被引：22

作者：

HAMEKA, HF ^{[1
]}

EMERY, SL ^{[1
]}

FAMINI, GR ^{[1
]}

JENSEN, JO ^{[1
]}

LEONARD, JM ^{[1
]}

REUTTER, DJ ^{[1
]}

机构：

[1] USA,CHEM RES DEV & ENGN CTR,ABERDEEN PROVING GROUND,MD 21010

来源：

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS | 1990年 / 53卷 / 1-4期

关键词：

frequencies; infrared; mercaptans; sulfides; Vibrations;

D O I：

10.1080/10426509008038047

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We report the computed equilibrium geometries and vibrational infrared frequencies of a group of thirteen mercaptans and sulfides. The computations were based on the Gaussian 86 Program Package utilizing 3-21G basis sets. The theoretical bond distances and bond angles are in agreement with the available experimental data. The agreement between computed frequencies and available experimental values seems reasonable. We also used the computations as guidelines for the assignment of available experimental infrared frequencies. We believe that it is possible to make reliable frequency predictions by combining computations with available experimental data for groups of similar molecules. However, it is necessary to introduce different correction factors for different types of vibrational modes if we use 3-21G basis sets. © 1990, Taylor & Francis Group, LLC. All rights reserved.

引用

页码：373 / 388

页数：16

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