DFT calculations of thermochemical and structural parameters of tetracyanohydrazine and related tetrasubstituted hydrazines

被引：11

作者：

Wilcox, CF ^{[1
]}

Bauer, SH ^{[1
]}

机构：

[1] Cornell Univ, Baker Lab, Dept Chem & Chem Biol, Ithaca, NY 14853 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 625卷

关键词：

G3(MP2)//B3LYP; DFr; extended Huckel; tetracyanohydrazine; hydrazine; tetramethylhydrazine; tetrafluorohydrazine; dinitrogen tetroxide;

D O I：

10.1016/S0166-1280(02)00524-9

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：

G3(MP2)//B3LYP calculations on the unknown tetracyanohydrazine, are reported and compared with the results for the known hydrazine, tetramethylhydrazine, tetrafluorohydrazine, and dinitrogen tetroxide. Contrary to previous calculations, tetracyanohydrazine is predicted to have a positive dissociation enthalpy. The energetic and geometric properties of this series of compounds, which vary widely, are analyzed qualitatively using an internally consistent mix of the Weinhold 'natural-bond-order' scheme, extended Huckel theory, and classical electrostatics. The interplay of these factors produces a striking variation in the properties of the hydrazines and demonstrate that these hydrazines are not just another series of analogous compounds. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：1 / 8

页数：8

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