Ab initio studies of the conformation dependence of the spectra of stable conformers of n-pentane and n-hexane
Ab initio studies of the conformation dependence of the spectra of stable conformers of n-pentane and n-hexane
复制标题
正戊烷和正己烷稳定构象异构体光谱构象依赖性的从头算研究
DOI：
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发表时间：
1993
期刊：
影响因子：
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通讯作者：
S. Krimm
中科院分区：
文献类型：
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作者：
N. Mirkin;S. Krimm
Scaled ab initio force fields were used to calculate normal-mode frequencies of the 14 stable conformers of n-pentane and n-hexane. Force constants were obtained from the 6-31G basis set because it did not exhibit the predictive problems of several others that were examined. Twelve local symmetry coordinate scale factors were optimized by fitting calculated modes to the well-assigned bands of trans-n-pentane. The rms deviation for 61 observed bands below 1500 cm -1 of all trans-n-pentane and n-hexane is 4.8 cm -1 . Assignments of some of these bands differ from those derived from empirical force fields
