13C NMR Chemical Shifts and Atomic Charges in C3H4 ++, C3H6 ++ and C4H6 ++ Dication Structures: A DFT Study

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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.
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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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