13C NMR Chemical Shifts and Atomic Charges in C3H4++, C3H6++ and C4H6++ Dication Structures: A DFT Study
Authors: Hafied, M.; Belloum, M.
Source: Journal of Computational and Theoretical Nanoscience, Volume 9, Number 1, January 2012 , pp. 77-82(6)
Publisher: American Scientific Publishers
Abstract:Structures of C3H4++, C3H6++ and two isomers of C4H6++ dication were investigated by using DFT calculations at B3LYP/6-31G(d) level. Geometry optimization shows that the two structures 1a and 2b were identified as minima on the potential energy surface, whereas 2a and 1b were found to be maxima. 13C NMR chemical shifts were calculated by using GIAO-DFT/B3LYP/6-31G(d) method, and were applied to explore the nature of the carbocationic centers in carbodicationic species. Correlations drawn between various atomic charge (Mulliken, NBO, ChelpG, MK and AIM) of carbon atoms and their 13C NMR chemical shifts show a linearity only with AIM charges. In addition, NBO analysis provided more informations about charge distribution and chemical bonding in carbodicationic species.
Document Type: Research article
Publication date: 2012-01-01
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