A quantum dynamical study of the rotation of the Dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex



Journal Title

Journal ISSN

Volume Title



Within the past few decades there has been a societal push towards cleaner energy and, more specifically, efficient and safe hydrogen fuel technologies. In order to progress in this avenue of research it is vital to have a clear understanding and characterization of how materials of interest interact with hydrogen. Due to the inherently quantum mechanical nature of hydrogen, any theoretical studies of these systems must be treated quantum dynamically. Many Kubas complexes have been studied both experimentally and theoretically since their discovery in 1984. This study examines the behavior of the hydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 Kubas complex, allowing two rotational degrees of freedom and quantum dynamic behavior. Our density functional theory (DFT) electronic structure calculations utilizing the B3LYP functional of the “gas-phase” molecule allows better insight into possible q–f correlation and a comprehensive look into librational ground state tunneling splittings. The success of this in-depth study indicates similar calculations can be done on similarly complex systems.



Kubas complex, Rotational dynamics, Quantum dynamics