title: Quantum-chemical investigation of the spin crossover complex [Fe(mbpzbpy)(NCS)2].
abstract: The geometries of the spin crossover complex [Fe(mbpzbpy)(NCS)2] were optimized by several density functionals and basis sets. In addition, the vibrational modes and IR spectra, excited states and UV/vis absorption spectra and spin splittings energies were also predicted by DFT/TD-DFT calculations.
authors.affiliation: School of Chemistry and Chemical Engineering, Shandong Institute of Light Industry, Shandong, Jinan 250353, PR China. qyh88@eyou.com
authors.forename: Yuhui
authors.initials: Y
authors.lastname: Qu
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D004583:Electrons; D007501:Iron / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: D056831:Coordination Complexes; D007501:Iron
keywords: DFT; Excited states; LS–HS splitting energies; Spin crossover; UV/vis absorption spectroscopy; Vibrational spectroscopy