Theoretical Study Of The Molecular Structure And Normal Coordinate Analysis Of Hydrogen Cyanide Addition Compound With Boron Trifluoride, Hcn-bf(3).

dc.creatorHase, Y
dc.date2007-Nov
dc.date2015-11-27T13:09:58Z
dc.date2015-11-27T13:09:58Z
dc.date.accessioned2018-03-29T01:04:37Z
dc.date.available2018-03-29T01:04:37Z
dc.identifierSpectrochimica Acta. Part A, Molecular And Biomolecular Spectroscopy. v. 68, n. 3, p. 734-8, 2007-Nov.
dc.identifier1386-1425
dc.identifier10.1016/j.saa.2006.12.053
dc.identifierhttp://www.ncbi.nlm.nih.gov/pubmed/17418623
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/197237
dc.identifier17418623
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1297470
dc.descriptionAn extensive HF, MP2, B3LYP and CCSD study of the molecular structure and normal vibrations have been performed for the HCN-BF(3) 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-BF(3) 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 BF(3) symmetric deformation, which shifts upon (10)B/(11)B 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.
dc.description68
dc.description734-8
dc.languageeng
dc.relationSpectrochimica Acta. Part A, Molecular And Biomolecular Spectroscopy
dc.relationSpectrochim Acta A Mol Biomol Spectrosc
dc.rightsfechado
dc.rights
dc.sourcePubMed
dc.subjectBoranes
dc.subjectHydrogen Cyanide
dc.subjectIsotopes
dc.subjectModels, Chemical
dc.subjectMolecular Structure
dc.titleTheoretical Study Of The Molecular Structure And Normal Coordinate Analysis Of Hydrogen Cyanide Addition Compound With Boron Trifluoride, Hcn-bf(3).
dc.typeArtículos de revistas


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