A Theoretical Study on Some (1,4)cyclophanes
| dc.contributor.author | Turker, Lemi | |
| dc.contributor.author | Gumus, Selcuk | |
| dc.date.accessioned | 2025-05-10T17:26:57Z | |
| dc.date.available | 2025-05-10T17:26:57Z | |
| dc.date.issued | 2009 | |
| dc.description | Gumus, Selcuk/0000-0002-8628-8943 | en_US |
| dc.description.abstract | (1, 4)cyclophanes having either two butadiene bridges, or a butadiene bridge and a cyclobutene ring or two cyclobutene rings at the bridge positions have been considered for restricted Hartree-Fock, MP2 and DFT (B3LYP/6-31G(d,p)) level type calculations. Various molecular orbital energies, thermodynamic properties, IR frequencies etc. have been obtained and discussed. Also NICS calculations for the phane decks have been performed. | en_US |
| dc.identifier.doi | 10.1080/10406630902861411 | |
| dc.identifier.issn | 1040-6638 | |
| dc.identifier.issn | 1563-5333 | |
| dc.identifier.scopus | 2-s2.0-70449348226 | |
| dc.identifier.uri | https://doi.org/10.1080/10406630902861411 | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14720/11820 | |
| dc.language.iso | en | en_US |
| dc.publisher | Taylor & Francis Ltd | en_US |
| dc.rights | info:eu-repo/semantics/closedAccess | en_US |
| dc.subject | Cyclophanes | en_US |
| dc.subject | Butadiene | en_US |
| dc.subject | Cyclobutene | en_US |
| dc.subject | Electrocyclic | en_US |
| dc.subject | Ab Initio | en_US |
| dc.subject | Dft | en_US |
| dc.subject | Nics | en_US |
| dc.title | A Theoretical Study on Some (1,4)cyclophanes | en_US |
| dc.type | Article | en_US |
| dspace.entity.type | Publication | |
| gdc.author.id | Gumus, Selcuk/0000-0002-8628-8943 | |
| gdc.author.scopusid | 7102141517 | |
| gdc.author.scopusid | 6602962437 | |
| gdc.coar.access | metadata only access | |
| gdc.coar.type | text::journal::journal article | |
| gdc.description.department | T.C. Van Yüzüncü Yıl Üniversitesi | en_US |
| gdc.description.departmenttemp | [Turker, Lemi; Gumus, Selcuk] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey; [Gumus, Selcuk] Yuzuncu Yil Univ, Van, Turkey | en_US |
| gdc.description.endpage | 122 | en_US |
| gdc.description.issue | 2 | en_US |
| gdc.description.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
| gdc.description.scopusquality | Q3 | |
| gdc.description.startpage | 103 | en_US |
| gdc.description.volume | 29 | en_US |
| gdc.description.woscitationindex | Science Citation Index Expanded | |
| gdc.description.wosquality | Q2 | |
| gdc.identifier.wos | WOS:000265323100003 | |
| gdc.index.type | WoS | |
| gdc.index.type | Scopus |