XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Theoretical study of isotope-induced additivity of chemical shift in benzene
Kimikazu Sugimori,1 Hiroyuki Kawabe2, and Hideto Shimahara3
1Department of Physical Therapy, Faculty of Health Sciences, Kinjo University, Japan

2Department of Social Work, Faculty of Social Work, Kinjo University, Japan

3Center for Nano Materials and Technology, Japan Advanced Institute of Science and Technology, Japan
The isotope effect induced by deuterium substituted species is observed in molecular properties, such as geometry, kinetics, and electronic state of the molecules through nuclear-electron interaction. Theoretical considerations and experimental alignments have been studied by ab initio molecular orbital (MO), density functional (DF) theory, and other empirical strategies. The Born-Oppenheimer (BO) approximation with nuclear vibrational wavefunction can treat isotope effect because nuclear mass effect account for the average distance of vibrational motion [1]. We have been reported for diatomic molecules [2].
In this study, we apply Morse anharmonic oscillator model to calculate average internuclear distance of isotopologues and isotopomers of methan-like molecules and benzene derivatives. NMR shielding constants are calculated again on the average distance by using Gauge-Independent Atomic Orbital (GIAO) method with B3LYP/cc-pVTZ and CCSD/cc-pVTZ. The calculated isotope shifts will be discussed with relation to additivity, charge distribution, and experimental values.

References
[1] A. C. de Dios and C. J. Jameson. Annu. Rep. NMR Spectrosc. 29 (1994) 1-69.
[2] K. Sugimori and H. Kawabe, Int. J. Quantum Chem. 110 (2010) 2989-2995. doi: 10.1002/qua.22917


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