Conformational state of benzilidene aniline derivatives from ab initio calculation and NMR spectroscopy data |
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| Authors: | G A Zhurko V V Aleksandriiskii V A Burmistrov |
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| Institution: | (1) Ivanovo State Chemical Technological University, Ivanovo;(2) Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo |
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| Abstract: | Quantum chemical calculations of the structure and conformational state of a number of Shiff bases have been performed. 13C NMR spectra of investigated molecules were calculated and compared with experimental data to test verification of the used calculation model. The effect of terminal substituents on the conformation of azomethines and a relation between the conformation and 13C NMR chemical shift were examined. |
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| Keywords: | Shiff bases azomethines benzilidene aniline conformation quantum chemistry NMR |
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