INTERPRETATION OF PHOTOELECTRON-SPECTRA IN TERMS OF THE SEMIEMPIRICAL AM1 METHOD .4. 3-SUBSTITUTED 2-PHENYLPYRROLES

被引：1

作者：

TURCHANINOV, VK ^{[1
]}

VOKIN, AI ^{[1
]}

TORYASHINOVA, DSD ^{[1
]}

YERMIKOV, AF ^{[1
]}

PETRUSHENKO, KB ^{[1
]}

KOROSTOVA, SE ^{[1
]}

机构：

[1] IRKUTSK STATE UNIV,664033 IRKUTSK,RUSSIA

来源：

RUSSIAN CHEMICAL BULLETIN | 1993年 / 42卷 / 02期

关键词：

PHOTOELECTRON AND UV SPECTROSCOPIES; MO CALCULATIONS; RING ASSEMBLIES OF MOLECULES AND RADICAL CATIONS; CONFORMATIONAL STRUCTURE;

D O I：

10.1007/BF00697075

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Equilibrium torsional angles of 2-phenylpyrroles and their radical cations in the ground and ionized states have been estimated using UV photoelectron and electron spectroscopies, respectively, in combination with AM1 quantum-chemical calculations. A theoretical study of the internal rotation potential by means of the total energy partitioning approach has led to the following conclusions. a) In the case of molecules and radical cations of biphenyl and its heteroanalogs, the tendency to adopt a planar conformation (V-2 barrier) is determined, in the first place, by the contribution of the two-center resonance component of the interannular bond energy. b) Non-valence interactions are vital for the stabilization of the gauche conformation. Their effect on the V-4 barrier of biphenyls is stronger than that observed for 2-phenylpyrroles.

引用

页码：275 / 279

页数：5

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