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Theoretical study on effects of hydrogen bonding on the ring stretching modes of pyridine

J. Chem. Phys. 131, 164305 (2009); doi:10.1063/1.3251123

Published 28 October 2009

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An Yong Li, Hong Bo Ji, and Li Juan Cao
School of Chemistry and Chemical Engineering, Southwest University, Beibei District, 400715 Chongqing, People's Republic of China
Pyridine generally acts as the proton acceptors in the hydrogen bonding interaction by using its lone pair n(N) or pi-electrons. Some previous research indicated that for the N-type H-bond, the ring breathing mode v1, the N-para-C stretching mode v6a and the meta-CC stretching mode v8a of pyridine showed a frequency blueshift but the triangle mode v12 had no change in frequency. Both electrostatic interaction and charge transfer caused by intermolecular hyperconjugation n(N)-->sigma*(HX) have contributions to the frequency blue shifts, while charge transfer is predominant at equilibrium intermolecular distance. An intramolecular hyperconjugation between the lone pair n(N) and the two sigma*(meta-CC) orbitals in the pyridine ring provides a reasonable interpretation for the effect of charge transfer on the ring stretching modes upon formation of the N-type H-bonding. ©2009 American Institute of Physics
History: Received 27 May 2009; accepted 30 September 2009; published 28 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164305/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • 31.15.ae
    Ab initio calculations of electronic structure and bonding characteristics (atoms and molecules)
  • 33.15.Fm
    Molecular bond strengths, dissociation energies
  • 33.70.Jg
    Molecular line and band widths, shapes, and shifts
  • 34.70.+e
    Charge transfer (atoms and molecules)
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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