Yadav, L. S. ; Singh, O. P. ; Yadav, J. S. (1987) MNDO evaluation of bond orders in some fluorobenzenes Journal of Molecular Structure: Theochem, 149 (1-2). pp. 121-126. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0166-1280(87)80053-2
Abstract
A similarity transformation is applied to an MNDO density matrix to evaluate bond orders in some fluorobenzenes. The bond orders so evaluated are used to estimate bond lengths using Coulson's bond order - bond length relationship in the ground state. The results are compared with those available from geometry optimizations; the agreement is satisfactory. It seems that bond orders could be used for the qualitative prediction of molecular geometry.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 58762 |
| Deposited On: | 02 Sep 2011 03:06 |
| Last Modified: | 02 Sep 2011 03:06 |
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