dc.date.accessioned | 2018-10-03T11:44:30Z | |
dc.date.available | 2018-10-03T11:44:30Z | |
dc.date.created | 2017-09-18T12:28:20Z | |
dc.date.issued | 2017 | |
dc.identifier.citation | Valiev, Rashid R. Fliegl, Heike Sundholm, Dage . Optical and magnetic properties of antiaromatic porphyrinoids. Physical Chemistry, Chemical Physics - PCCP. 2017, 19(38), 25979-25988 | |
dc.identifier.uri | http://hdl.handle.net/10852/65036 | |
dc.description.abstract | Magnetic and spectroscopic properties of a number of formally antiaromatic carbaporphyrins, carbathiaporphyrins and isophlorins with 4n π electrons have been investigated at density functional theory and ab initio levels of theory. The calculations show that the paratropic contribution to the magnetically induced ring-current strength susceptibility and the magnetic dipole-transition moment between the ground and the lowest excited state are related. The vertical excitation energy (VEE) of the first excited state decreases with increasing ring-current strength susceptibility, whereas the VEE of the studied higher-lying excited states are almost independent of the size of the ring-current strength susceptibility. Strong antiaromatic porphyrinoids, based on the magnitude of the paratropic ring-current strength susceptibility, have small energy gaps between the highest occupied and lowest unoccupied molecular orbitals and a small VEE of the first excited state. The calculations show that only the lowest S0 → S1 transition contributes signficantly to the magnetically induced ring-current strength susceptibility of the antiaromatic porphyrinoids. The decreasing optical gap combined with a large angular momentum contribution to the magnetic transition moment from the first excited state explains why molecules III–VII are antiaromatic with very strong paratropic ring-current strength susceptibilities. The S0 → S1 transition is a magnetic dipole-allowed electronic transition that is typical for antiaromatic porphyrinoids with 4n π electrons. | en_US |
dc.language | EN | |
dc.publisher | RSC Publishing | |
dc.title | Optical and magnetic properties of antiaromatic porphyrinoids | en_US |
dc.title.alternative | ENEngelskEnglishOptical and magnetic properties of antiaromatic porphyrinoids | |
dc.type | Journal article | en_US |
dc.creator.author | Valiev, Rashid R. | |
dc.creator.author | Fliegl, Heike | |
dc.creator.author | Sundholm, Dage | |
cristin.unitcode | 185,15,12,40 | |
cristin.unitname | Senter for teoretisk og beregningsbasert kjemi | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 2 | |
dc.identifier.cristin | 1494762 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Physical Chemistry, Chemical Physics - PCCP&rft.volume=19&rft.spage=25979&rft.date=2017 | |
dc.identifier.jtitle | Physical Chemistry, Chemical Physics - PCCP | |
dc.identifier.volume | 19 | |
dc.identifier.issue | 38 | |
dc.identifier.startpage | 25979 | |
dc.identifier.endpage | 25988 | |
dc.identifier.doi | http://dx.doi.org/10.1039/c7cp05460b | |
dc.identifier.urn | URN:NBN:no-67569 | |
dc.type.document | Tidsskriftartikkel | en_US |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 1463-9076 | |
dc.identifier.fulltext | Fulltext https://www.duo.uio.no/bitstream/handle/10852/65036/2/optical-and-magnetic-properties.pdf | |
dc.type.version | AcceptedVersion | |
dc.relation.project | NOTUR/NORSTORE/NN4654K | |
dc.relation.project | NFR/231571 | |
dc.relation.project | NFR/179568 | |