Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Molecular Mechanics Calculation of Titanium(IV) Schiff-Base Complexes
Ramalingam RajanVenkatesan SubramanianBalachandran Unni NairThirumalachari Ramasami
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1998 Volume 71 Issue 6 Pages 1293-1298

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Abstract

The force field for Ti(IV) Schiff-base complexes having the general formula Ti(Schiff-base) Cl2 (where Schiff-base = OC6H4–CH=N–(CH2)n–N=CH–C6H4O and n = 2, 3, 4, 5, and 6) has been generated. Using the generated force-field minimum energy conformers have been predicted for the corresponding Ti(IV) complexes. It has been shown that when n = 2 and 3, the compound prefers a trans-configuration. In the case where n = 4, 5 and 6, the total energy difference between the cis- and trans-conformers are not large enough for one to make any definite predictions about the preferred conformation. However the total energy of the trans-conformer is also lower than that of the cis-conformer in these cases.

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© 1998 The Chemical Society of Japan
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