Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones
Using the MNDO, AM1 and PM3 methods, the dipole moments (m) of 28 tropones and 34 tropolones molecules have been computed. The potentials of the above approaches for the evaluation of m have been revealed. The correlations mexper = bmtheor have been established.
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2000-01-01
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| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2000/0352-51390001001P.pdf |
| _version_ | 1818788384093503488 |
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| author | Pankratov Alexei N. |
| author_facet | Pankratov Alexei N. |
| author_sort | Pankratov Alexei N. |
| collection | DOAJ |
| description | Using the MNDO, AM1 and PM3 methods, the dipole moments (m) of 28 tropones
and 34 tropolones molecules have been computed. The potentials of the above
approaches for the evaluation of m have been revealed. The correlations
mexper = bmtheor have been established. |
| first_indexed | 2024-12-18T14:22:48Z |
| format | Article |
| id | doaj.art-c1602a38f0254487a1c291d3b46e0e6e |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-12-18T14:22:48Z |
| publishDate | 2000-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-c1602a38f0254487a1c291d3b46e0e6e2022-12-21T21:04:49ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212000-01-0165111310.2298/JSC0001001P0352-51390001001PUse of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolonesPankratov Alexei N.0N.G. Chernyshevskii Saratov State University, Department of Chemistry, Saratov, RussiaUsing the MNDO, AM1 and PM3 methods, the dipole moments (m) of 28 tropones and 34 tropolones molecules have been computed. The potentials of the above approaches for the evaluation of m have been revealed. The correlations mexper = bmtheor have been established.http://www.doiserbia.nb.rs/img/doi/0352-5139/2000/0352-51390001001P.pdfsemiempirical quantum chemical methoddipole momenttheory - experimental correlationtroponestropolones |
| spellingShingle | Pankratov Alexei N. Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones Journal of the Serbian Chemical Society semiempirical quantum chemical method dipole moment theory - experimental correlation tropones tropolones |
| title | Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones |
| title_full | Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones |
| title_fullStr | Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones |
| title_full_unstemmed | Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones |
| title_short | Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones |
| title_sort | use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolones |
| topic | semiempirical quantum chemical method dipole moment theory - experimental correlation tropones tropolones |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2000/0352-51390001001P.pdf |
| work_keys_str_mv | AT pankratovalexein useofsemiempiricalquantumchemicalapproachesincomputationofmoleculardipolemomentsoftroponesandtropolones |