Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic Analogues
Minimum-energy and transition state geometries of 3-thioxoprop-2-enethial, 3-thioxoacrylaldehyde, 3-oxoprop-2-enethial, 3-selenoxoprop-2-enethial, 3-thioxoprop-2-eneselenal, 3-selenoxoprop-2-eneselenal, 3-oxoacrylaldehyde, 3-selenoxoacrylaldehyde and 3-oxoprop-2-eneselenal were calculated using HF,...
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| Format: | Article |
| Language: | English |
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Wiley
2012-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2012/380109 |
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| author | S. Zahra Sayyed-Alangi Mohammad T. Baei |
| author_facet | S. Zahra Sayyed-Alangi Mohammad T. Baei |
| author_sort | S. Zahra Sayyed-Alangi |
| collection | DOAJ |
| description | Minimum-energy and transition state geometries of 3-thioxoprop-2-enethial, 3-thioxoacrylaldehyde, 3-oxoprop-2-enethial, 3-selenoxoprop-2-enethial, 3-thioxoprop-2-eneselenal, 3-selenoxoprop-2-eneselenal, 3-oxoacrylaldehyde, 3-selenoxoacrylaldehyde and 3-oxoprop-2-eneselenal were calculated using HF, B3LYP and MP2 levels of theory and 6-31+G* basis set by rotation around the related -C-C- single bonds. In all of the above mentioned molecules, the s-trans conformation was obtained as the most stable conformer with the 180° dihedral angle, apart from 3-oxoprop-2-enethial and 3-thioxoprop-2-eneselenal which their s-cis conformers were appeared more stability than related to s-trans forms. Their perpendicular geometries, with torsional angles approximately 90°, were as transition state for conformational interconversion between the two global minima forms. Cyclic structures all of the above mentioned molecules were unstable than their linear forms. |
| format | Article |
| id | doaj-art-9c365b628be543ecbff08b7cbf79b268 |
| institution | Kabale University |
| issn | 0973-4945 2090-9810 |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | E-Journal of Chemistry |
| spelling | doaj-art-9c365b628be543ecbff08b7cbf79b2682025-08-20T03:38:15ZengWileyE-Journal of Chemistry0973-49452090-98102012-01-019119320210.1155/2012/380109Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic AnaloguesS. Zahra Sayyed-Alangi0Mohammad T. Baei1Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, IranDepartment of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, IranMinimum-energy and transition state geometries of 3-thioxoprop-2-enethial, 3-thioxoacrylaldehyde, 3-oxoprop-2-enethial, 3-selenoxoprop-2-enethial, 3-thioxoprop-2-eneselenal, 3-selenoxoprop-2-eneselenal, 3-oxoacrylaldehyde, 3-selenoxoacrylaldehyde and 3-oxoprop-2-eneselenal were calculated using HF, B3LYP and MP2 levels of theory and 6-31+G* basis set by rotation around the related -C-C- single bonds. In all of the above mentioned molecules, the s-trans conformation was obtained as the most stable conformer with the 180° dihedral angle, apart from 3-oxoprop-2-enethial and 3-thioxoprop-2-eneselenal which their s-cis conformers were appeared more stability than related to s-trans forms. Their perpendicular geometries, with torsional angles approximately 90°, were as transition state for conformational interconversion between the two global minima forms. Cyclic structures all of the above mentioned molecules were unstable than their linear forms.http://dx.doi.org/10.1155/2012/380109 |
| spellingShingle | S. Zahra Sayyed-Alangi Mohammad T. Baei Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic Analogues E-Journal of Chemistry |
| title | Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic Analogues |
| title_full | Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic Analogues |
| title_fullStr | Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic Analogues |
| title_full_unstemmed | Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic Analogues |
| title_short | Ab Initio and DFT Studies of Conformational Properties of Heteroatom Containing Ketene Analogues and Their Comparison with the Related Cyclic Analogues |
| title_sort | ab initio and dft studies of conformational properties of heteroatom containing ketene analogues and their comparison with the related cyclic analogues |
| url | http://dx.doi.org/10.1155/2012/380109 |
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