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 (µ) 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 µexper = bµtheor have been established.
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2000-01-01
|
| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.shd.org.yu/HtDocs/SHD/Vol65/No1-Pdf/V65-No1-01.zip |
| _version_ | 1819123400036057088 |
|---|---|
| author | ALEXEI N. PANKRATOV |
| author_facet | ALEXEI N. PANKRATOV |
| author_sort | ALEXEI N. PANKRATOV |
| collection | DOAJ |
| description | Using the MNDO, AM1 and PM3 methods, the dipole moments (µ) 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 µexper = bµtheor have been established. |
| first_indexed | 2024-12-22T07:07:44Z |
| format | Article |
| id | doaj.art-6a2214d6d724466bba46e879e09c52ef |
| institution | Directory Open Access Journal |
| issn | 0352-5139 |
| language | English |
| last_indexed | 2024-12-22T07:07:44Z |
| publishDate | 2000-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-6a2214d6d724466bba46e879e09c52ef2022-12-21T18:34:37ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51392000-01-01651113Use of semiempirical quantum chemical approaches in computation of molecular dipole moments of tropones and tropolonesALEXEI N. PANKRATOVUsing the MNDO, AM1 and PM3 methods, the dipole moments (µ) 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 µexper = bµtheor have been established.http://www.shd.org.yu/HtDocs/SHD/Vol65/No1-Pdf/V65-No1-01.zipsemiempirical quantum chemical methoddipole momenttheory - experimental correlationtroponestropolones |
| spellingShingle | ALEXEI N. PANKRATOV 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.shd.org.yu/HtDocs/SHD/Vol65/No1-Pdf/V65-No1-01.zip |
| work_keys_str_mv | AT alexeinpankratov useofsemiempiricalquantumchemicalapproachesincomputationofmoleculardipolemomentsoftroponesandtropolones |