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Abstract: (Chemical Abstract 1999, 130:296272)
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Density functional theory (DFT) and ab initio MP2 methods
have been applied to characterize the
structural features of seven different bonding isomers of copper(I)
thiocyanate dianion complexes (S and/or N bonded).
The DFT calculations were carried out by means of
the hybrid Becke3LYP functional, using the 6-311+G* basis set.
The ab initio calculations were done at the
MP2/6-311+G* theoretical level.
The results indicate that in the gas phase N-bonding is preferred
to S-bonding.
The Atoms in Molecules theory was also employed to study the electronic
properties in these isomers.
The coordination bond between the copper(I) cation and the donor
atoms is strongly polarized, almost ionic.
The charge depletion around the copper(I) cation is in accordance with sp2
hybridization.
Moreover, the canonical forms of the thiocyanate
are mainly
-S-CºN,
whereas the -N=C=S forms
contribute in some way for the N-bonded structures.
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