Um estudo químico-quântico da covalência intermolecular em sistemas π∙∙∙H e N∙∙∙H através da análise topológica QTAIM

Resumo

Through the BHandHLYP/6-311++G(d,p) calculations, this theoretical work was conceived to unveil the structure and infrared spectrum of the ternary C₂H₂∙∙∙HCN∙∙∙HCF₃ complex. The formation as well as the prediction of strength of the π∙∙∙H and N∙∙∙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.