WHATS IN A NAME - TRANSITION-STATE OR CRITICAL TRANSITION STRUCTURE

被引:10
作者
BAUER, SH
WILCOX, CF
机构
[1] Cornell University, Ithaca
关键词
D O I
10.1021/ed072p13
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Such information is of general chemical interest. The assignment of specific structures to the components of chemi-cal systems is a basic requirement for quantitative descriptions of the reactants and their conversion to products. Knowledge of the spectra of CTS's will lead to a more detailed understanding of their properties than is generally possible from examination of product distributions. Additionally, locating various excitation levels for critical transition structures, even roughly (to a precision of about 10%), will provide valuable calibrating data for evaluating interaction parameters incorporated into empirical and semiempirical energy-minimization programs. Finally, a rational model for CTS's should supplant the confusing language chemists use during discussions of mechanisms.
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页码:13 / 16
页数:4
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