| dc.creator | Gokce, H. | |
| dc.creator | Bahceli, S. | |
| dc.date | 2014-04-01T00:00:00Z | |
| dc.date.accessioned | 2021-12-03T11:46:40Z | |
| dc.date.available | 2021-12-03T11:46:40Z | |
| dc.identifier | a7eb61b0-18a1-40e9-9cd4-b04f203a67d4 | |
| dc.identifier | https://avesis.sdu.edu.tr/publication/details/a7eb61b0-18a1-40e9-9cd4-b04f203a67d4/oai | |
| dc.identifier.uri | http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/93993 | |
| dc.description | In the present study, FT-IR, micro-Raman and UV-Vis. spectra of levosimendan molecule, (C14H12N6O), have been experimentally recorded and the molecular geometry, vibrational frequencies, electronic absorption spectrum, HOMO-LUMO analysis, natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP), thermodynamic properties and atomic charges of title molecule have been calculated by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p), basis set-in the ground state. The calculated vibrational results are found to be good agreement with experimental data. | |
| dc.language | eng | |
| dc.rights | info:eu-repo/semantics/closedAccess | |
| dc.title | Study on spectroscopic and quantum chemical calculations of levosimendan | |
| dc.type | info:eu-repo/semantics/article |
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