International Journal of Pure and Applied Chemistry (IJPAC)

 

12. Quantum Chemical and Density Functional Studies on Symbiosis

Jibanananda Jana


Department of Chemistry, Krishnagar Govt. College, Krishnagar, Nadia, West Bengal, INDIA.

Abstract: Here in this study it is shown that the numerical values of local softness on C in CH4, CH3F, CH2F2, CF3H and CF4; on N in NH3, NH2F, NHF2 and NF3; and on B in BH3, BH2F, BHF2 and BF3 tend to decrease from the first member in each series to the last one on successive substitution of H atom by hard electronegative F atom. Thus the symbiotic phenomenon is nicely reflected in the present study. Again, the energy partitioning study shows that on substitution of H atom in each series by electronegative F atom the electronic charge densities on central atoms (C, N and B in series I, series II and series III respectively) decrease. As a result of which the numerical values of electron-electron repulsion parameter on those central atoms decrease gradually and this tendency makes the electrons on the aforesaid central atoms gradually less destabilizing. So the electrons on the central atoms become gradually hard to ionize on gradual replacement of H atom by F atom in each series leading to the gradual decrease of softness values on those central atoms.


KEY WORDS: Symbiosis, local softness, energy partitioning, fukui functions.

 

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