A theoretical prediction of stability in hydrogen-bonded complexes formed between oxirane and oxetane rings with HX (X=F and Cl).

Autor: Ferreira FC; Departamento de Ciências Farmacêuticas, Universidade Federal da Paraíba, 58036-300 João Pessoa, PB, Brazil., Oliveira BG, Ventura E, do Monte SA, Braga CF, Araújo RC, Ramos MN
Jazyk: angličtina
Zdroj: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2006 May 01; Vol. 64 (1), pp. 156-60. Date of Electronic Publication: 2006 Mar 13.
DOI: 10.1016/j.saa.2005.07.010
Abstrakt: The optimised geometries of heterocyclic hydrogen-bonded complexes, C2H4O...HX and C3H6O...HX, where X=F or Cl, were determined at DFT/B3LYP/6-311++G(d,p) computational level. Structural, electronic and vibrational properties of these complexes are used in order to compare the strained ring, which confer the great reactivity of these heterocyclic rings with monoprotic acids, forming a primary hydrogen bond. A secondary hydrogen bond between the hydrogen atoms of the CH2 groups and the halide species also takes place, thus causing a nonlinearity (characterized by the theta angle), in the primary hydrogen bond.
Databáze: MEDLINE
Externí odkaz: