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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