Modelling of octahedral manganese II complexes with inorganic ligands: A problem with spin-states

Bartosz Trzaskowski, Andrzej Les, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for (MnX6, X = H 2O, F-, CN-, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory.

Original languageEnglish (US)
Pages (from-to)503-511
Number of pages9
JournalInternational journal of molecular sciences
Volume4
Issue number8-9
DOIs
StatePublished - 2003

Keywords

  • Ab Initio
  • Density functional theory
  • Manganese
  • Spin-state

ASJC Scopus subject areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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