Bonding in the oxo ferrous iron species: A complete active-space self-consistent-field theory verification of the molecular-oxygen-like patternстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:A study conducted on the electronic structure of ground and excited state of OFe(OH) 2 undoubtedly indicated the presence of the O 2-type bonding pattern for an oxo ferrous-iron terminal bond. As such, there were three covalent bonds between oxygen and ferrous iron which were of the σ and π type. As in the case of molecular oxygen,t he dynamical correlation account was critical for the correct description of ferrous iron bonding to atomic oxygen. This was related to high electron density in the doubly occupied bonding orbitals formed between iron and oxygen.