Rotational isomerism around the C-O bond in saturated acyclic alcohols - assignment of the experimental IR hydroxyl stretch bands using semiempirical MO and ab initio calculations

被引:17
作者
Bakke, JM
Bjerkeseth, LH
机构
[1] Organic Chemistry Laboratories, Norwegian Univ. of Sci. and Technol.
[2] Forsvarets Forskningsinstitutt, Div. for Environmental Toxicology, N-2007 Kjeller
关键词
IR hydroxyl stretch band assignment; ab initio; IR hydroxyl stretch frequency calculation;
D O I
10.1016/S0022-2860(96)09726-8
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
We have assessed the abilities of semiempirical MO and ab initio frequency calculations to predict the experimental IR hydroxyl stretch frequencies. It was shown that ab initio calculations using medium to large basis sets at the Hartree-Fock level semiquantitatively reproduce the experimental hydroxyl stretch frequency pattern for the simple saturated alcohols methanol, ethanol, 2-propanol and t-butyl alcohol. Furthermore we have shown this to be the case for the sterically crowded alcohol 2,2-dimethylpropanol(neopentyl alcohol). (C) 1997 Elsevier Science B.V.
引用
收藏
页码:27 / 38
页数:12
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