| dc.creator |
Bahceli, S. |
|
| dc.creator |
Gokce, H. |
|
| dc.date |
2014-07-01T00:00:00Z |
|
| dc.date.accessioned |
2021-12-03T12:03:25Z |
|
| dc.date.available |
2021-12-03T12:03:25Z |
|
| dc.identifier |
d7cf3b34-6636-47e8-9b23-438bea9c83bf |
|
| dc.identifier |
10.1134/s0030400x14040110 |
|
| dc.identifier |
https://avesis.sdu.edu.tr/publication/details/d7cf3b34-6636-47e8-9b23-438bea9c83bf/oai |
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/95199 |
|
| dc.description |
Molecular geometry, experimental vibrational wavenumbers, electronic properties, and quantum chemical calculations of minaprine (C17H22N4O center dot 2HCl), (with synonym, dihydrochloride salt of N-(4-methyl-6-phenyl-3-pyridazinyl)-4-morpholineethamine) which is widely used as a psychotropic drug at medicinal treatment, in the ground state by using density functional theory (DFT/B3LYP) method with 6-31++G(d,p) basis set have been presented for the first time. The comparison of the observed fundamental vibrational frequencies were in a very good agreement with the experimental data. Furthermore, UV-vis TD-DFT calculations, the highest occupied molecular orbitals (HOMO-1, HOMO), lowest unoccupied molecular orbitals (LUMO, LUMO + 1), molecular electrostatic potential (MEP) surface, atomic charges and thermodynamic properties of minaprine molecule have been theoretically calculated and simulated at the mentioned level. |
|
| dc.language |
eng |
|
| dc.rights |
info:eu-repo/semantics/closedAccess |
|
| dc.title |
Molecular structure, spectroscopic properties (FT-IR, Micro-Raman, and UV-vis), and DFT calculations of minaprine |
|
| dc.type |
info:eu-repo/semantics/article |
|