Theoretical study of the molecular structure and normal coordinate analysis of hydrogen cyanide addition compound with boron trifluoride, HCN-BF3

dc.creatorHase, Y
dc.date2007
dc.dateNOV
dc.date2014-11-17T10:43:53Z
dc.date2015-11-26T17:28:09Z
dc.date2014-11-17T10:43:53Z
dc.date2015-11-26T17:28:09Z
dc.date.accessioned2018-03-29T00:15:18Z
dc.date.available2018-03-29T00:15:18Z
dc.identifierSpectrochimica Acta Part A-molecular And Biomolecular Spectroscopy. Pergamon-elsevier Science Ltd, v. 68, n. 3, n. 734, n. 738, 2007.
dc.identifier1386-1425
dc.identifierWOS:000250607900051
dc.identifier10.1016/j.saa.2006.12.053
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/57927
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/57927
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/57927
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1284984
dc.descriptionAn extensive HF, MP2, B3LYP and CCSD study of the molecular structure and normal vibrations have been performed for the HCN-BF3 molecule. Calculations with a wide range of basis sets were classified into two groups based on the optimized N-B bond distance. The results for Group A are compared with the experimental structure of the solid phase molecules. The N-B lengths of Group A are approximately linear related to the N-B-F valence angles and also to the N-B stretching frequencies. HF/DZV calculation was used to represent the solid phase model. The N-B lengths of Group B are close to those of the gas phase molecule and both N-B-F angles and N-B sensitive frequencies have roughly the same values. Differences in the chemical bond between gaseous and solid phase HCN-BF3 are discussed based on the calculated force constants, vibrational frequencies and potential energy distributions. Vibration mode analysis indicates that the nu(4) mode in the 600-700 cm(-1) region can be assigned to the BF3 symmetric deformation, which shifts upon B-10/B-11 isotopic substitution. The nu(5) mode which is insensitive to isotope substitution and changes band position with the N-B distance is assigned to the N-B bond stretching vibration. (C) 2007 Elsevier B.V. All rights reserved.
dc.description68
dc.description3
dc.description734
dc.description738
dc.languageen
dc.publisherPergamon-elsevier Science Ltd
dc.publisherOxford
dc.publisherInglaterra
dc.relationSpectrochimica Acta Part A-molecular And Biomolecular Spectroscopy
dc.relationSpectroc. Acta Pt. A-Molec. Biomolec. Spectr.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjecthydrogen cyanide compound with boron trifluoride
dc.subjectGeometry-frequency relationship
dc.subjectComputational vibration analysis
dc.subjectSolid Structure Differences
dc.subjectAcid-base Complexes
dc.subjectVibrational Frequencies
dc.subjectAb-initio
dc.subjectSpectra
dc.subjectAcetonitrile
dc.subjectBond
dc.subjectGeometries
dc.subjectCh3cn-bf3
dc.subjectBf3
dc.titleTheoretical study of the molecular structure and normal coordinate analysis of hydrogen cyanide addition compound with boron trifluoride, HCN-BF3
dc.typeArtículos de revistas


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