Electronic structure of planar-quasicycled organic molecules with intramolecular hydrogen bond
By means of the HF/6-311G(d,p) method, the electronic structure of the series of organic molecules, among which are malonaldehyde, acetylacetone, thiomalonaldehyde,’the derivatives of aniline 2-XC6H4NH2, phenol 2-XC6H4OH, benzenethiol 2-XC6H4SH (X = CHO, COOH, COO-, NO, NO2, OH, OCH3, SH, SCH3, F, C...
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2007-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2007/0352-51390703265P.pdf |
| _version_ | 1818888083757596672 |
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| author | Pankratov Alexei N. Shalabay Alexei V. |
| author_facet | Pankratov Alexei N. Shalabay Alexei V. |
| author_sort | Pankratov Alexei N. |
| collection | DOAJ |
| description | By means of the HF/6-311G(d,p) method, the electronic structure of the series of organic molecules, among which are malonaldehyde, acetylacetone, thiomalonaldehyde,’the derivatives of aniline 2-XC6H4NH2, phenol 2-XC6H4OH, benzenethiol 2-XC6H4SH (X = CHO, COOH, COO-, NO, NO2, OH, OCH3, SH, SCH3, F, Cl, Br), 8-hydroxyquinoline, 8-mercaptoquinoline, tropolone, has been studied. The intramolecular hydrogen bond (IHB) has been established to lead to a local electron redistribution in quasicycle, and primarily to the electron density transfer between the direct IHB participants - from the hydrogen atom toward the proton-aceptor atom. On forming the IHB of the S-H···O type, the electron density in general decreases on the sulphohydryl hydrogen atom and increases on the sulphur atom. |
| first_indexed | 2024-12-19T16:47:29Z |
| format | Article |
| id | doaj.art-4acbeedb9f28414d8a76b9d82319c390 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-12-19T16:47:29Z |
| publishDate | 2007-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-4acbeedb9f28414d8a76b9d82319c3902022-12-21T20:13:37ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212007-01-0172326527310.2298/JSC0703265P0352-51390703265PElectronic structure of planar-quasicycled organic molecules with intramolecular hydrogen bondPankratov Alexei N.0Shalabay Alexei V.1Department of Chemistry, N. G. Chernyshevskii Saratov State University, Saratov, RussiaDepartment of Chemistry, N. G. Chernyshevskii Saratov State University, Saratov, RussiaBy means of the HF/6-311G(d,p) method, the electronic structure of the series of organic molecules, among which are malonaldehyde, acetylacetone, thiomalonaldehyde,’the derivatives of aniline 2-XC6H4NH2, phenol 2-XC6H4OH, benzenethiol 2-XC6H4SH (X = CHO, COOH, COO-, NO, NO2, OH, OCH3, SH, SCH3, F, Cl, Br), 8-hydroxyquinoline, 8-mercaptoquinoline, tropolone, has been studied. The intramolecular hydrogen bond (IHB) has been established to lead to a local electron redistribution in quasicycle, and primarily to the electron density transfer between the direct IHB participants - from the hydrogen atom toward the proton-aceptor atom. On forming the IHB of the S-H···O type, the electron density in general decreases on the sulphohydryl hydrogen atom and increases on the sulphur atom.http://www.doiserbia.nb.rs/img/doi/0352-5139/2007/0352-51390703265P.pdfintramolecular hydrogen bondelectronic structureorganic compounds with planar quasicyclequantum chemical ab initio studydipole moment |
| spellingShingle | Pankratov Alexei N. Shalabay Alexei V. Electronic structure of planar-quasicycled organic molecules with intramolecular hydrogen bond Journal of the Serbian Chemical Society intramolecular hydrogen bond electronic structure organic compounds with planar quasicycle quantum chemical ab initio study dipole moment |
| title | Electronic structure of planar-quasicycled organic molecules with intramolecular hydrogen bond |
| title_full | Electronic structure of planar-quasicycled organic molecules with intramolecular hydrogen bond |
| title_fullStr | Electronic structure of planar-quasicycled organic molecules with intramolecular hydrogen bond |
| title_full_unstemmed | Electronic structure of planar-quasicycled organic molecules with intramolecular hydrogen bond |
| title_short | Electronic structure of planar-quasicycled organic molecules with intramolecular hydrogen bond |
| title_sort | electronic structure of planar quasicycled organic molecules with intramolecular hydrogen bond |
| topic | intramolecular hydrogen bond electronic structure organic compounds with planar quasicycle quantum chemical ab initio study dipole moment |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2007/0352-51390703265P.pdf |
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