This book focuses mainly on the recent developments of all types
of theoretical, mathematical, and computational conceptions, as
well as modelling and simulation of specific research themes
covering all scientific and technical disciplines from chemistry,
physics, and engineering to biology and medicine. The book contains
timely reviews and research covering fundamental and applied
research aspects in all disciplines of natural sciences, including
their historical representations and philosophical
perspectives.
The book discusses the fact that the largest and smallest values
of the fukui function and local softness do not necessarily
correspond to the softness and hardness regions of the molecules
such as porphyrins. The authors have adopted two popular
calculation procedures for this venture. One is the very old Huckel
molecular orbital calculation, and the other is one of best
semi-empirical AM-1 procedures for such systems. Our finding is
that neither the fukui functions nor the local softnesses can
predict the preferred donor sites of porphyrins toward metal ions.
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