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Type: Artigo de periódico
Title: Theoretical study of the molecular structure and normal coordinate analysis of hydrogen cyanide addition compound with boron trifluoride, HCN-BF3
Author: Hase, Y
Abstract: An 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.
Subject: hydrogen cyanide compound with boron trifluoride
Geometry-frequency relationship
Computational vibration analysis
Country: Inglaterra
Editor: Pergamon-elsevier Science Ltd
Rights: fechado
Identifier DOI: 10.1016/j.saa.2006.12.053
Date Issue: 2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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