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The structures and electronic absorption spectra of substituted phenyldiacetylenes: experimental and theoretical studies |
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| Authors: | V. I. Baranovski E. N. Pisarevskaya O. V. Vinogradova O. V. Sverdlova I. A. Balova |
| Affiliation: | (1) Department of Chemistry, St. Petersburg State University, 26 Universitetskii prosp., 198504 St. Petersburg, Russian Federation |
| Abstract: | The results of experimental and theoretical investigation of the electronic absorption spectra of substituted phenyldiacethylenes are presented. The bands in the experimental spectra were assigned in detail using quantum chemical calculations of the electronic structures and spectra of the molecules. The influence of the interaction of the substituents on the spectral parameters of the systems under study was analyzed. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1947–1953, October, 2007. |
| Keywords: | quantum chemical calculations density functional theory self-consistent reactive field method polarized continuum model solvents electronic absorption spectra |
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