An ab initio and DFT study of structure and conformers of glycerol
| dc.authorid | 0000-0001-8476-5104 | en_US |
| dc.authorid | 0000-0001-8776-3032 | en_US |
| dc.contributor.author | Yousefpour Navini, Nasim | |
| dc.contributor.author | Shojaei, S.H. Reza | |
| dc.contributor.author | Uyaver, Sahin | |
| dc.date.accessioned | 2024-07-12T20:47:14Z | |
| dc.date.available | 2024-07-12T20:47:14Z | |
| dc.date.issued | 2021 | en_US |
| dc.department | Fakülteler, İnsan ve Toplum Bilimleri Fakültesi, Matematik Bölümü | en_US |
| dc.description.abstract | In this paper, the effect of the simultaneous rotation of two different groups, hydroxyl (OH) and hydroxymethyl (CH2OH) groups, on the basic properties of Glycerol are comprehensively studied. Relative energies are reported at the HF/ aug-cc-pVDZ, b3lyp/ aug-cc-pVDZ levels with corrections for zero-point vibrational energies. Structural parameters, Electric Dipole Moment and HOMO-LUMO energy gap of the identified conformers are also tabled. An inverse correlation between the relative energy and HOMO-LUMO energy gap is seen. | en_US |
| dc.identifier.citation | Yousefpour Navini, N., Shojaei, S.H. R. ve Uyaver, S. (2021). An ab initio and DFT study of structure and conformers of glycerol. Fourth International Conference of Mathematical Sciences, Maltepe Üniversitesi. s. 1-4. | en_US |
| dc.identifier.endpage | 4 | en_US |
| dc.identifier.isbn | 978-0-7354-4078-4 | |
| dc.identifier.startpage | 1 | en_US |
| dc.identifier.uri | https://aip.scitation.org/doi/10.1063/5.0045853 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.12415/1959 | |
| dc.language.iso | en | en_US |
| dc.publisher | Maltepe Üniversitesi | en_US |
| dc.relation.ispartof | Fourth International Conference of Mathematical Sciences | en_US |
| dc.relation.isversionof | 10.1063/5.0045853 | en_US |
| dc.relation.publicationcategory | Uluslararası Konferans Öğesi - Başka Kurum Yazarı | en_US |
| dc.rights | CC0 1.0 Universal | * |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.rights.uri | http://creativecommons.org/publicdomain/zero/1.0/ | * |
| dc.snmz | KY07379 | |
| dc.subject | Glycerol | en_US |
| dc.subject | B3lyp | en_US |
| dc.subject | HF | en_US |
| dc.subject | Dipole moment | en_US |
| dc.subject | HOMO | en_US |
| dc.subject | LUMO | en_US |
| dc.title | An ab initio and DFT study of structure and conformers of glycerol | en_US |
| dc.type | Conference Object | |
| dspace.entity.type | Publication |
