Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}(7) Complexes

[Image: see text] 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}(7) porphy...

Descripción completa

Detalles Bibliográficos
Autores principales: Demissie, Taye B., Conradie, Jeanet, Vazquez-Lima, Hugo, Ruud, Kenneth, Ghosh, Abhik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645279/
https://www.ncbi.nlm.nih.gov/pubmed/31459176
http://dx.doi.org/10.1021/acsomega.8b01434
_version_ 1783437429615624192
author Demissie, Taye B.
Conradie, Jeanet
Vazquez-Lima, Hugo
Ruud, Kenneth
Ghosh, Abhik
author_facet Demissie, Taye B.
Conradie, Jeanet
Vazquez-Lima, Hugo
Ruud, Kenneth
Ghosh, Abhik
author_sort Demissie, Taye B.
collection PubMed
description [Image: see text] 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}(7) porphyrins relative to their {FeNO}(7) analogues. Substantially stronger relativistic effects account for the even greater instability and/or nonexistence of {OsNO}(7) porphyrin derivatives.
format Online
Article
Text
id pubmed-6645279
institution National Center for Biotechnology Information
language English
publishDate 2018
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-66452792019-08-27 Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}(7) Complexes Demissie, Taye B. Conradie, Jeanet Vazquez-Lima, Hugo Ruud, Kenneth Ghosh, Abhik ACS Omega [Image: see text] 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}(7) porphyrins relative to their {FeNO}(7) analogues. Substantially stronger relativistic effects account for the even greater instability and/or nonexistence of {OsNO}(7) porphyrin derivatives. American Chemical Society 2018-09-05 /pmc/articles/PMC6645279/ /pubmed/31459176 http://dx.doi.org/10.1021/acsomega.8b01434 Text en Copyright © 2018 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle Demissie, Taye B.
Conradie, Jeanet
Vazquez-Lima, Hugo
Ruud, Kenneth
Ghosh, Abhik
Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}(7) Complexes
title Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}(7) Complexes
title_full Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}(7) Complexes
title_fullStr Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}(7) Complexes
title_full_unstemmed Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}(7) Complexes
title_short Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin-Based {MNO}(7) Complexes
title_sort rare and nonexistent nitrosyls: periodic trends and relativistic effects in ruthenium and osmium porphyrin-based {mno}(7) complexes
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645279/
https://www.ncbi.nlm.nih.gov/pubmed/31459176
http://dx.doi.org/10.1021/acsomega.8b01434
work_keys_str_mv AT demissietayeb rareandnonexistentnitrosylsperiodictrendsandrelativisticeffectsinrutheniumandosmiumporphyrinbasedmno7complexes
AT conradiejeanet rareandnonexistentnitrosylsperiodictrendsandrelativisticeffectsinrutheniumandosmiumporphyrinbasedmno7complexes
AT vazquezlimahugo rareandnonexistentnitrosylsperiodictrendsandrelativisticeffectsinrutheniumandosmiumporphyrinbasedmno7complexes
AT ruudkenneth rareandnonexistentnitrosylsperiodictrendsandrelativisticeffectsinrutheniumandosmiumporphyrinbasedmno7complexes
AT ghoshabhik rareandnonexistentnitrosylsperiodictrendsandrelativisticeffectsinrutheniumandosmiumporphyrinbasedmno7complexes

Ejemplares similares