Vibrational spectra of cyclooctatetraenyl alkali metal complexes [C8H8M2 (M = Na, K)]: A theoretical study |
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Authors: | Ramachandran Gnanasekaran |
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Affiliation: | Department of Chemistry, Indian Institute of Technology, Kanpur, Uttar Pradesh 208 016, India |
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Abstract: | The cyclooctatetraenyl dianion (C8H82−) π-conjugated system forms a stable complex system with alkali and some transition metals. The results of vibrational analysis for C8H8M2 (M = Na, K) complexes were reported here. The geometries of C8H8M2 (M = Na, K) were optimized using ab initio (HF, MP2, CCSD(T)) and DFT (B3LYP) methods with 6-311G** and 6-311++G** basis sets and the harmonic frequencies were obtained. To reproduce and compare with the experimental values the structurally similar molecules C5H5M (M = Na, K) and benzene were studied. The scale factors obtained from these systems were applied to predict the experimental frequencies of C8H8M2 (M = Na, K). The force field and vibrational spectra are analyzed and the most probable assignments are proposed for all the fundamentals based on the potential energy distribution. |
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Keywords: | C8H8Na2 C8H8K2 Vibrational spectra Ab initio, DFT calculations |
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