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 |
| Subjects: | |
| Online Access: | https://mail.jsci.utq.edu.iq/index.php/main/article/view/197 |
| _version_ | 1797454241676132352 |
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| author | Kawkab A. H. Al-ali |
| author_facet | Kawkab A. H. Al-ali |
| author_sort | Kawkab A. H. Al-ali |
| collection | DOAJ |
| description |
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 / 6-311G (d, p) level of theory. The study shown that
the value of total energy for compound (II) has much more energy and accordingly less
stability in comparison with the compound (I), the compound III (phenol-complex) and
compound IV (pheoxy-complex), have more stable structure than compounds ( I, II ). In
addition we calculated the HOMO-LUMO, energy gap and system properties such as
ionization potential (I), hardness (?), electronegetivity(X), electrophilicity (?). The
calculation interaction energies show that the compound (IV) showed larger energy than
compound (III). All calculations was carried out for (I, II, III, IV) and shows the favorable
state for stabilities (more stable) (I>II, III>IV).
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| first_indexed | 2024-03-09T15:34:26Z |
| format | Article |
| id | doaj.art-d330a2b1000743e48fddeb23ab2e9928 |
| institution | Directory Open Access Journal |
| issn | 1991-8690 2709-0256 |
| language | English |
| last_indexed | 2024-03-09T15:34:26Z |
| publishDate | 2019-05-01 |
| publisher | University of Thi-Qar |
| record_format | Article |
| series | مجلة علوم ذي قار |
| spelling | doaj.art-d330a2b1000743e48fddeb23ab2e99282023-11-26T09:41:08ZengUniversity of Thi-Qarمجلة علوم ذي قار1991-86902709-02562019-05-0131Theoretical study of the Structural and Electronic Properties of the Phenol, PhenoxyKawkab A. H. Al-ali 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 / 6-311G (d, p) level of theory. The study shown that the value of total energy for compound (II) has much more energy and accordingly less stability in comparison with the compound (I), the compound III (phenol-complex) and compound IV (pheoxy-complex), have more stable structure than compounds ( I, II ). In addition we calculated the HOMO-LUMO, energy gap and system properties such as ionization potential (I), hardness (?), electronegetivity(X), electrophilicity (?). The calculation interaction energies show that the compound (IV) showed larger energy than compound (III). All calculations was carried out for (I, II, III, IV) and shows the favorable state for stabilities (more stable) (I>II, III>IV). https://mail.jsci.utq.edu.iq/index.php/main/article/view/197PhenoxyIntermolecular Hydrogen BondingDFT |
| spellingShingle | Kawkab A. H. Al-ali Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy مجلة علوم ذي قار Phenoxy Intermolecular Hydrogen Bonding DFT |
| title | Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy |
| title_full | Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy |
| title_fullStr | Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy |
| title_full_unstemmed | Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy |
| title_short | Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy |
| title_sort | theoretical study of the structural and electronic properties of the phenol phenoxy |
| topic | Phenoxy Intermolecular Hydrogen Bonding DFT |
| url | https://mail.jsci.utq.edu.iq/index.php/main/article/view/197 |
| work_keys_str_mv | AT kawkabahalali theoreticalstudyofthestructuralandelectronicpropertiesofthephenolphenoxy |