An MP2 and DFT study of heterocyclic hydrogen complexes CnHmY-HX with n=2, m=4 or 5, Y=O, S or N and X=F or Cl

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Boaz G OliveiraAntônio B Carvalho

Abstract

We present a theoretical study through MP2 ab initio molecular orbital calculations and B3LYP density functional theory with the 6-311++G(d,p) basis set of the heterocyclic hydrogen complexes, CnHmY-HX, where CnHmY = C2H4O, C2H5N and C2H4S, and X=F or Cl. This study aided in the elucidation the main changes in the structural, electronic and the vibrational properties in isolated species, due the hydrogen complexes formation, CnHmY-HX, revealing systematic tendencies in these chemical systems studied. The complexes has CS symmetry, with the HX subunit lying in the plane perpendicular to that of CYC nuclei of heterocyclic and acting as proton donor in forming a hydrogen bond to the heteroatom, Y. A weak secondary interaction between the CH2 groups of heterocyclics and the X atoms in HX causes a significant nonlinearity of the primary hydrogen bond. The hydrogen bond linearity deviations in these complexes due to secondary interactions are represented by theta angle. The MP2 intermolecular distances of complexes C2H5N-HF, C2H4O-HF and C2H4S-HF correspond the 1.652, 1.671 and 2.164 A, respectively, these results are in excellent agreement with experimental results of 1.700 and 2.193 A found for the last two complexes. In the same w...Continue Reading

Citations

Dec 1, 2011·Journal of Molecular Modeling·Boaz G Oliveira, Regiane C M U Araújo
Dec 5, 2009·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·B G OliveiraM N Ramos
Mar 17, 2007·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·B G OliveiraM N Ramos
Mar 15, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·F C FerreiraM N Ramos
Feb 7, 2008·The Journal of Physical Chemistry. a·Al Mokhtar Lamsabhi

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