Theoretical Studies on Hydrogenbonding Complexes of Melamine and Cyclotrione

Abstract

Abstract:

Supermolecular complexes of melamine and cyclotrione derivatives were studied with AM1 and PM3 methods and the stabilization energy and relative enthalpy of formation were obtained. Electronic spectra and IR spectra of complexes were calculated by using INDO/SCI and AM1 methods based on AM1 geometries. It is indicated that the monomers form the dimmer via hydrogen bonds, leading to the decrease of total energy in the system, and electronegativity and steric effects of the substituents affect stabilization energy. UV absorptions of the complexes are redshifted compared with those of the monomers owing to the less LUMO-HOMO energy gap. IR frequencies of N—H bonds in the complexes are lessened due to the formation of hydrogen bonds.

Key words: Melamine; Cyclotrione; Hydrogen bonding; Semiempirical calculation

CLC Number:

O641

TrendMD:

ZHU Liang-Liang, TENG Qi-Wen, WU Shi. Theoretical Studies on Hydrogenbonding Complexes of Melamine and Cyclotrione[J]. Chem. J. Chinese Universities, 2006, 27(4): 680.

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Theoretical Studies on Hydrogenbonding Complexes of Melamine and Cyclotrione

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