Theoretical study pyridine-substituted α-diketones

被引：3

作者：

Rogachev, AY ^{[1
]}

Filatov, AS ^{[1
]}

Vatsadze, SZ ^{[1
]}

Zyk, NV ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119992, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 711卷 / 1-3期

关键词：

alpha-diketones; DFT calculations; NBO analyses; substituents effects; bond energy calculations;

D O I：

10.1016/j.theochem.2004.07.030

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：

Equilibrium geometry configurations of the series of pyridine-substituted alpha-diketones are calculated by DFT (B3LYP/6-311G + + method. The scanning of the potential energy surface of rotation around the CO-CO bond for all compounds has been performed. It was shown that all molecules have two almost equivalent local minima close to the anti-conformations of the system. The anti-conformation corresponds to the barrier between local minima. The natural bond orbital analysis (NBO) is used to characterize the electronic structure of the compounds. The energy of the bond between the carbonyl group in these alpha-diketones in accordance with the homolitic bond cleavage has been estimated. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：7 / 11

页数：5

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