RI UFBA >
Instituto de Ciências Ambientais e Desenvolvimento Sustentável - ICADS >
Artigos Publicados em Periódicos (ICADS) >
Please use this identifier to cite or link to this item:
|Title: ||Theoretical aspects of binary and ternary complexes of aziridine⋯ammonia ruled by hydrogen bond strength|
|Other Titles: ||Journal of Molecular Modeling|
|Authors: ||Oliveira, Boaz G.|
Araújo, Regiane C. M. U.
|Keywords: ||Hydrogen bond;Aziridine;Ammonia;B3LYP;ChelpG;QTAIM|
|Issue Date: ||2012|
|Abstract: ||B3LYP calculations, ChelpG atomic charges, and quantum theory of atoms in molecules (QTAIM) integrations were used to investigate the binary (1:1) and ternary (1:2) hydrogen-bonded complexes formed by aziridine (1) and ammonia (2). In a series of analysis, geometry data, electronic parameters, vibrational oscillators, and topological descriptors were used to evaluate hydrogen bond strength, and additionally to determine the more prominent molecular deformations upon the formation of C2H5N···NH3 (1:1) and C2H5N···2NH3 (1:2) systems. Taking a spectroscopic viewpoint, results obtained from analysis of the harmonic infrared spectrum were examined. From these, new vibrational modes and red- and blue-shifts related to the stretch frequencies of either donors or acceptors of protons were identified. Furthermore, the molecular topology of the electronic density modeled in accord with QTAIM was absolutely critical in defining bond critical points (BCP) and ring critical points (RCP) on the heterocyclic structures. Taking all the results together allowed us to identify and characterize all the N···H hydrogen bonds, as well as the strain ring of the aziridine and its stability.|
|Description: ||Texto completo: acesso restrito. p. 2845-2854|
|Appears in Collections:||Artigos Publicados em Periódicos (ICADS)|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.