Structure determination of N-phenylcarbazole from semi-empirical 88) Inorg, quantum chemical calculations. Extent of twisting between the carbazole hn, 0. and and phenyl moieties

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Published: Apr 25, 1996

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Sharifuddin Mohd Zain

Abstract

The geometrical structures of N-Phenylcarbazole (NPC) have been determined using various semi-empirical quan­tum chemical methods. Optimizations of these structures were car­ried out using MNDO, MINDO/3, AM1 and PM3 Hamiltonians. The geometry of the predicted structures is discussed in terms of the extent of twisting of the two aryl moieties and where possible, the calculated results are compared with data obtained from super­sonic jet studies and crystal analysis of NPC.

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How to Cite
Mohd Zain, S. (1996). Structure determination of N-phenylcarbazole from semi-empirical 88) Inorg, quantum chemical calculations. Extent of twisting between the carbazole hn, 0. and and phenyl moieties. Malaysian Journal of Science, 17(2), 101–107. Retrieved from http://mjs.um.edu.my/index.php/MJS/article/view/9420
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Vol. 17 No. 2 (1996): Series B
Section
Original Articles

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