Next Article in Journal / Special Issue
Specific Features of Intramolecular Proton Transfer Reaction in Schiff Bases
Previous Article in Journal / Special Issue
Ab Initio Study of the Prototropic Tautomerism of Cytosine and Guanine and Their Contribution to Spontaneous Point Mutations
Article

Theoretical Study of Multidimensional Proton Tunnelling in Benzoic Acid Dimer

Faculty of Chemistry, Jagiellonian University, 30-060 Kraków, Ingardena 3, Poland
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2003, 4(7), 422-433; https://0-doi-org.brum.beds.ac.uk/10.3390/i4070422
Received: 12 December 2002 / Accepted: 31 December 2002 / Published: 25 June 2003
(This article belongs to the Special Issue Proton Transfer Processes)
Ab initio B3LYP/6-311++G** calculations have been carried out for the benzoic acid dimer for the stable and saddle point structures. The energy barrier for the proton tunneling amounts to 6.5 kcal/mol. The normal mode frequencies have been computed including modes coupled to the proton tunneling mode. Two-dimensional model potentials, formed from symmetric mode coupling potential and squeezed double well potential, have been fitted to the calculated energy barrier, geometries and frequencies, and used to analyze proton dynamics. The calculated proton tunneling energy splitting in the vibrationally ground states of the low-frequency modes is ~230 cm-1. The two-dimensional model PES predict monotonic increase of the tunneling splitting with the excitation of the planar modes. Depending of the sign of the coupling parameter out-of-plane modes can either suppress or promote the splittings. View Full-Text
Keywords: proton tunnelling; energy barrier; tunnelling splittings proton tunnelling; energy barrier; tunnelling splittings
Show Figures

Figure 1

MDPI and ACS Style

Wójcik, M.J.; Szczeponek, K.; Boczar, M. Theoretical Study of Multidimensional Proton Tunnelling in Benzoic Acid Dimer. Int. J. Mol. Sci. 2003, 4, 422-433. https://0-doi-org.brum.beds.ac.uk/10.3390/i4070422

AMA Style

Wójcik MJ, Szczeponek K, Boczar M. Theoretical Study of Multidimensional Proton Tunnelling in Benzoic Acid Dimer. International Journal of Molecular Sciences. 2003; 4(7):422-433. https://0-doi-org.brum.beds.ac.uk/10.3390/i4070422

Chicago/Turabian Style

Wójcik, Marek J., Krzysztof Szczeponek, and Marek Boczar. 2003. "Theoretical Study of Multidimensional Proton Tunnelling in Benzoic Acid Dimer" International Journal of Molecular Sciences 4, no. 7: 422-433. https://0-doi-org.brum.beds.ac.uk/10.3390/i4070422

Find Other Styles

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Back to TopTop