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

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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.

Keywords: DICATIONS; C3H4++; C3H6++; C4H6++; DFT/B3LYP/6-31G(D); OPTIMIZATION GEOMETRY; 13C NMR CHEMICAL SHIFTS; CARBOCATIONIC CENTERS; ATOMIC CHARGE; NBO ANALYSIS

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2012.1999

Publication date: 2012-01-01

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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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