A theoretical study of the structure and spectrum of 1,3,5-hexatriene,Part II |
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| Authors: | Gilbert J Mains Philip George Charles W Bock Mendel Trachtman Alistair M Brett |
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| Institution: | Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74074 U.S.A.;Department of Biology, University of Pennsylvania, Philadelphia, Pennsylvania 19147 U.S.A.;Department of Chemistry, Philadelphia College of Textiles and Science, Philadelphia, Pennsylvania 19144 U.S.A.;Department of Chemistry, Weizmann Institute of Science, RehovotIsrael;Department of Physical Science, Philadelphia College of Textiles and Science, Philadelphia, Pennsylvania 19144 U.S.A. |
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| Abstract: | The results of ab initio STO-3G and STO-4G calculations are reported on tTt- and tCt-1,3,5-hexatriene, including a STO-3G partial geometry optimization of all C/C bond lengths in both isomers. Results are also reported from a partial INDO geometry optimization on.the tTt-isomer, and complete optimizations on both isomers using empirical consistent force Meld programs. Significant discrepancies are found to exist between these calculated structures and those based on the electron diffraction analysis of Traetteberg. In addition, further results of a CNDO/S spectral analysis are presented and compared with experiment. |
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