Rajan, Ramalingam ; Subramanian, Venkatesan ; Nair, Balachandran Unni ; Ramasami, Thirumalachari (1998) Molecular mechanics calculation of Titanium(IV) schiff-base complexes Bulletin of the Chemical Society of Japan, 71 (6). pp. 1293-1298. ISSN 0009-2673
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Official URL: http://www.journal.csj.jp/doi/abs/10.1246/bcsj.71....
Related URL: http://dx.doi.org/10.1246/bcsj.71.1293
Abstract
The force field for Ti(IV) Schiff-base complexes having the general formula Ti(Schiff-base) Cl2 (where Schiff-base = -OC6H4–CH=N–(CH2n)–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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Chemical Society of Japan. |
| ID Code: | 107964 |
| Deposited On: | 01 Dec 2017 12:20 |
| Last Modified: | 01 Dec 2017 12:20 |
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