Structure-property relationships in phosphole oligomers: a theoretical insight

被引：24

作者：

Delaere, D ^{[1
]}

Nguyen, MT ^{[1
]}

Vanquickenborne, LG ^{[1
]}

机构：

[1] Katholieke Univ Leuven, Dept Chem, B-3001 Louvain, Belgium

来源：

JOURNAL OF ORGANOMETALLIC CHEMISTRY | 2002年 / 643卷

关键词：

phosphole oligomers; ab initio calculations; pi-conjugation; interannular rotation; energy gaps; vertical ionization energies;

D O I：

10.1016/S0022-328X(01)01274-8

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The influence of cyclic pi-conjugation and interannular rotation on the vertical ionization energies and energy gaps of phosphole oligomers has theoretically been investigated which provided some useful structure-property relationships. While vertical ionization energies were obtained from negative HOMO-energies using the Hartree-Fock method, energy gaps were calculated using a DFT/hybrid method (B3LYP). Combination of geometric (JULG and d(Cx)) and magnetic (NICS) criteria gives a qualitative indication about the competition between the cyclic- and the carbon backbone pi-conjugation. Results of this preliminary theoretical study suggest that phosphole oligomers have interesting tunable electronic properties. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：194 / 201

页数：8

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