Quantum chemical calculations for the determination of the molecular structure of conjugated compounds: Part XIII. On the conformational structure of rans-benzylideneaniline in the gas phase and in solution |
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| Authors: | Hans-Joerg Hofmann Frieder Birnstock |
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| Institution: | Sektion Biowissenschaften of the Karl-Marx-University, LeipzigG.D.R.;Sektion Physik of the Karl-Marx-University, LeipzigG.D.R. |
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| Abstract: | Contrary to the results of other semi-empirical all-valence electron methods, the main features concerning the conformation of trans-benzylideneaniline are correctly accounted for using the NDDO method. Based on a modified continuum model the influence of solvents on the molecular structure was estimated. |
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