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Quantum-chemical calculation on 5-phenyl-2-(4-pyridyl)pyrimidine |
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| Authors: | A. Dwivedi S. A. Siddiqui O. Prasad L. Sinhal N. Misra |
| Affiliation: | (1) Department of Chemistry, Faculty of Arts and Sciences, Zonguldak Karaelmas University, 67100 Zonguldak, Turkey;(2) Department of Physics, Faculty of Arts and Sciences, Zonguldak Karaelmas University, 67100 Zonguldak, Turkey;(3) Department of Physics Education, Hacettepe University, Beytepe, 06800 Ankara, Turkey;(4) Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55159 Samsun, Turkey |
| Abstract: | The molecular geometry and vibrational frequencies of 5-phenyl-2-(4-pyridyl)pyrimidine in the ground state have been calculated by the density functional theory with B3LYP/6-311G(d) as the basis set. The observed frequencies of 5-phenyl-2-(4-pyridyl)pyrimidine and those calculated are nearly the same. The form of the modes for all fundamentals is based on potential energy distribution calculations. |
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