Tk. Ghanty et Sk. Ghosh, Molecular hardness, polarizability and valency variation of formamide and thioformamide on internal rotation: A density functional study, J PHYS CH A, 104(13), 2000, pp. 2975-2979
The variations of hardness, polarizability, and valency of formamide and th
ioformamide on internal rotation are studied through calculations using the
Kohn-Sham version of spin-polarized density functional theory. It is obser
ved that a minimum energy structure is associated with maximum hardness and
maximum molecular valency. Also the calculated C-N bond order is found to
be larger in thioformamide in the energetically more stable planar structur
e which is consistent with its higher rotational, barrier. The observation
that the preferable protonation site is at the oxygen (sulfur) atom and not
the nitrogen atom in formamide (thioformamide) is explained through the ca
lculated Fukui reactivity indices.