Um estudo teórico de propriedades moleculares em complexos de hidrogênio trimoleculares C2H4⋯2HF, C 2H2⋯2HF E C3H6⋯2HF

Abstract

We present a theoretical study of molecular properties in C 2H4⋯2HF, C2H2⋯2HF and C3H6⋯2HF trimolecular hydrogen-bonded complexes. From B3LYP/6-311++G(d,p) calculations, the most important structural deformations are related to the C=C (C2H4), C≡C (C2H2), C-C (C3H6) and HF bond lengths. According to the Bader's atoms in molecules and CHELPG calculations, it was identified a tertiary interaction between the fluorine atom of the second hydrofluoric acid molecule and hydrogen atoms of the ethylene and acetylene within the C2H4⋯2HF and C2H 2⋯2HF complexes, respectively. Additionally, the evaluation of the infrared spectrum characterized the new vibrational modes and bathochromic effect of the HF molecules.