Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy
The theortical calculations of phenol, phenoxy, phenol-water complex, phenoxy-water complex (I, II, III, IV) were studied by quantum chemical calculations. The optimized structures of the compounds were obtained by the Density functional theory (DFT) in gas phase at B3LYP / 6-311G (d, p) & MP2...
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| Format: | Article |
| Language: | English |
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University of Thi-Qar
2019-05-01
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| Series: | مجلة علوم ذي قار |
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| Online Access: | https://mail.jsci.utq.edu.iq/index.php/main/article/view/197 |