Analysis of vibrational spectra of naphthalene, deuterionaphthalenes, and chromium (eta(6)-naphthalene)tricarbonyl based on density functional calculationsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The vibrational frequencies and force constants for naphthalene (C10H8), 1,4,5,8- and 2,3,6,7-tetradeuterionaphthalenes (C10H4D4), octadeuterionaphthalene (C10D8), and chromium (eta(6)-naphthalene)tricarbonyl were calculated by the DFT method using the PBE approximation in extended and split bases. The results calculated without the use of scaling factors are in good agreement with the IR and Raman experimental data. All vibrational frequencies for the free ligand and pi-complex molecules were assigned. The influence of coordination to the transition metal on the frequencies and force field of the naphthalene molecule (both for the free ring and the ring coordinated to the transition metal) was discussed.