Calculated vs. measured IR characteristics of α-phenylcinnamic acid stereoisomers -: structural consequences

被引：13

作者：

Kukovecz, A

Pálinkó, I

机构：

[1] Attila Jozsef Univ, Dept Appl Chem, H-6720 Szeged, Hungary

[2] Attila Jozsef Univ, Dept Organ Chem, H-6720 Szeged, Hungary

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 482卷

关键词：

alpha-phenylcinnamic acid stereoisomers; trimerisation; hydrogen bonds; semiempirical methods; simulation of IR spectra;

D O I：

10.1016/S0022-2860(98)00936-3

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：

Trimerisation of E- and Z-alpha-phenylcinnamic acid was investigated by semiempirical quantum chemical methods (AM1 and PM3). Full geometry optimisation and the calculation of hydrogen bond parameters (bond length, bond energies) were performed for cyclic and catemer trimers. Formation of cyclic trimer proved to be more favoured for the E isomer. while the proportion of the catemer and cyclic forms was comparable in the case of the Z isomer. LR spectra of both isomers were simulated and found to show the spectral features of the measured ones. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：463 / 467

页数：5

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