A theoretical study about the non-linearity of the hydrogen bonding in the C2H4O-C2H2 and C2H4S-C2H2 heterocyclic systems

[摘要] B3LYP/6-31G(d,p) calculations were used to determine the optimized geometries of the C2H4O-C2H2 and C2H4S-C2H2 heterocyclic hydrogen-bonded complexes. Results of structural, rotational, electronic and vibrational parameters indicate that the hydrogen bonding is non-linear due to the p bond of the acetylene interacting with the hydrogen atoms of the methyl groups of the three-membered rings. Moreover, the theoretical investigation showed that the non-linearity is much more intriguing, since there is a structural disjunction on the acetylene within the heterocyclic system.

[学科分类] 化学（综合）

[关键词] heterocycles;hydrogen bond;non-linearity.