Improved hardness parameters for molecules

Chattaraj, P. K. ; Nandi, P. K. ; Sannigrahi, A. B. (1991) Improved hardness parameters for molecules Proceedings of the Indian Academy of Sciences - Chemical Sciences, 103 (4). pp. 583-589. ISSN 0253-4134

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It is shown that molecular hardness can be expressed as the geometric mean of the hardness values for constituent atoms. Using this principle the hardness values for several molecules have been calculated from the pertinent atomic data obtained through a five-point finite difference formula. Finally, gradation of several acids and bases into hard, border-line and soft categories has been made on the basis of their calculated hardness values.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Molecular Hardness; Geometric Mean Principle; Five-point Finite Difference Formula
ID Code:71259
Deposited On:24 Nov 2011 08:33
Last Modified:18 May 2016 17:03

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