| dc.contributor.author | Demissie, Taye Beyene | |
| dc.contributor.author | Conradie, Jeanet | |
| dc.contributor.author | Vazquez-Lima, Hugo | |
| dc.contributor.author | Ruud, Kenneth | |
| dc.contributor.author | Ghosh, Abhik | |
| dc.date.accessioned | 2018-12-17T13:39:50Z | |
| dc.date.available | 2018-12-17T13:39:50Z | |
| dc.date.issued | 2018-12-14 | |
| dc.description.abstract | Relativistic and nonrelativistic density functional theory calculations were used to investigate rare or nonexistent ruthenium and osmium analogues of nitrosylhemes. Strong ligand field effects and, to a lesser degree, relativistic effects were found to destabilize {RuNO}<sup>7</sup> porphyrins relative to their {FeNO}<sup>7</sup> analogues. Substantially stronger relativistic effects account for the even greater instability and/or nonexistence of {OsNO}<sup>7</sup> porphyrin derivatives. | en_US |
| dc.description | The following article: Demissie, T.B., Conradie, J., Vazquez-Lima, H., Ruud, K. & Ghosh, A. (2018). Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}<sup>7</sup> Complexes. <i>ACS Omega</i>, 3(9), 10513-10516 can be accessed at <a href=https://doi.org/10.1021/acsomega.8b01434> https://doi.org/10.1021/acsomega.8b01434</a>. c. Licensed <a href=http://creativecommons.org/licenses/by-nc-nd/4.0/> CC BY-NC-ND 4.0.</a> | en_US |
| dc.identifier.citation | Demissie, T.B., Conradie, J., Vazquez-Lima, H., Ruud, K. & Ghosh, A. (2018). Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}<sup>7</sup> Complexes. <i>ACS Omega</i>, 3(9), 10513-10516. https://doi.org/10.1021/acsomega.8b01434 | en_US |
| dc.identifier.cristinID | FRIDAID 1628394 | |
| dc.identifier.doi | 10.1021/acsomega.8b01434 | |
| dc.identifier.issn | 2470-1343 | |
| dc.identifier.uri | https://hdl.handle.net/10037/14362 | |
| dc.language.iso | eng | en_US |
| dc.publisher | American Chemical Society | en_US |
| dc.relation.journal | ACS Omega | |
| dc.relation.projectID | info:eu-repo/grantAgreement/RCN/NANO2021/262229/Norway/Metallocorroles for photodynamic therapy and bioimaging// | en_US |
| dc.relation.projectID | info:eu-repo/grantAgreement/RCN/SFF/179568/Norway/Centre for Theoretical and Computational Chemistry/CTCC/ | en_US |
| dc.relation.uri | https://pubs.acs.org/doi/pdf/10.1021/acsomega.8b01434 | |
| dc.rights.accessRights | openAccess | en_US |
| dc.subject | VDP::Mathematics and natural science: 400::Chemistry: 440 | en_US |
| dc.subject | VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440 | en_US |
| dc.subject | Coordination compounds | en_US |
| dc.subject | Materials science | en_US |
| dc.subject | Molecular structure | en_US |
| dc.subject | Physical and chemical properties | en_US |
| dc.subject | Potential energy | en_US |
| dc.subject | Quantum mechanical methods | en_US |
| dc.title | Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}7 Complexes | en_US |
| dc.type | Journal article | en_US |
| dc.type | Tidsskriftartikkel | en_US |
| dc.type | Peer reviewed | en_US |
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