Calculo da energia eletrônica SAPT e a força de ligação em complexos de di-hidrogênio NaH∙∙∙HCF3 e NaH∙∙∙HCCl3

Resumo

Through the B3LYP/6-311++G(3df,3dp) calculations, this theoretical work was conceived to unveil the structures and infrared spectrums of the binary NaH∙∙∙HCF₃ and NaH∙∙∙HCCl₃ complexes. The formation as well as the prediction of strength of the H∙∙∙H hydrogen bonds were examined by the bond length variations followed by changes in the stretch frequencies of the proton donors, namely as red- and blue-shifts.