Quantum Topological Studies on the Molecular Complexes-CO2-NCH and CO2-OH2

Chemical Research in Chinese Universities ›› 1993, Vol. 9 ›› Issue (1): 65-69.

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Quantum Topological Studies on the Molecular Complexes-CO₂-NCH and CO₂-OH₂

LI Qing-ming¹, FU Xiao-yuan¹, ZHANG Jing-chang², CAO Wei-liang²

1. Department of Chemistry, Beijing Normal University, Beijing, 100875;
2. Beijing Institute of Chemical Technology, Beijing, 100031

Received:1992-05-09 Online:1993-01-24 Published:2011-08-17
Supported by:
Supported by the National Natural Science Foundation of China

Abstract

Abstract: Topological properties of charge distribution for the title complexes and their constituent are analyzed by using ab initio calculations at 3-21Gbasis set. The results obtained are compared with those originated from ab initio and energy decomposition method. It has been determined that the title molecular complexes are T-shaped. The characteristics of the bonds and the changes originated from the formation of the complexes are discussed.

Key words: Charge density, Molecular complex, ab initio calculation

LI Qing-ming, FU Xiao-yuan, ZHANG Jing-chang, CAO Wei-liang. Quantum Topological Studies on the Molecular Complexes-CO₂-NCH and CO₂-OH₂[J]. Chemical Research in Chinese Universities, 1993, 9(1): 65-69.

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Quantum Topological Studies on the Molecular Complexes-CO₂-NCH and CO₂-OH₂

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