Browsing by Author "Chattaraj, P. K."

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    Conceptual density functional theory: status, prospects, issues
    (2020) Geerlings, P.; Chamorro, E.; Chattaraj, P. K.; De Proft, F.; Gazquez, J. L.; Liu, S. B.; Morell, C.; Toro Labbé, Alejandro; Vela, A.; Ayers, P.
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    Multiphilic descriptor for chemical reactivity and selectivity
    (AMER CHEMICAL SOC, 2007) Padmanabhan, J.; Parthasarathi, R.; Elango, M.; Subramanian, V.; Krishnamoorthy, B. S.; Gutierrez Oliva, S.; Toro Labbe, A.; Roy, D. R.; Chattaraj, P. K.
    In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Morell, Grand and Toro-Labbe, (J. Phys. Chem. A 2005, 109, 205), we propose a multiphilic descriptor. It is defined as the difference between nucleophilic (omega(+)(k)) and electrophilic (omega(-)(k)) condensed philicity functions. This descriptor is capable of simultaneously explaining the nucleophilicity and electrophilicity of the given atomic sites in the molecule. Variation of these quantities along the path of a soft reaction is also analyzed. Predictive ability of this descriptor has been successfully tested on the selected systems and reactions. Corresponding force profiles are also analyzed in some representative cases. Also, to study the intra- and intermolecular reactivities another related descriptor, namely, the nucleophilicity excess (Delta omega(f)(g)) for a nucleophile over the electrophilicity in it, has been defined and tested on all-metal aromatic compounds.