Palavras-chave
B3LYP
C11H22N2O2
IR spectra
thermochemical properties
Como Citar
Resumo
A combined experimental and Density functional theory (DFT) B3LYP/6-311+G* study onthe IR spectra of four stable isomers of 2-N,N-dimethylaminecyclohexyl 1-N’,N’-dimethylcarbamate
was performed. Our theoretical calculations reveal that two new isomers of this compound exist and
may be more stable than the known isomers. In addition the entropy, heat capacity, and the enthalpy
content of the stable isomers are computed by fitting the calculated data to a standard Shomate equa-
tion and IR spectra for the two new isomers are presented.
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