title: Color properties and structural phase transition in penta- and hexacoordinate isothiocyanato Ni(II) compounds.
abstract: We investigated the optical properties of (NBu(4))(3)[Ni(NCS)(5)], a pentacoordinate Ni compound, and compared the results with the more traditional hexacoordinate analogue (NEt(4))(4)[Ni(NCS)(6)]. On the basis of our complementary electronic structure calculations, the color properties of this high spin complex can be understood in terms of excitations between strongly hybridized orbitals with significant Ni d and ligand character. Variable temperature vibrational studies show mode softening with decreasing temperature and splitting near 200 K, trends that we attribute to improved low temperature intermolecular interactions and a weak structural phase transition, respectively.
authors: Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, USA.
authors: T V
authors: TV
authors: Brinzari
authors: C
authors: C
authors: Tian
authors: G J
authors: GJ
authors: Halder
authors: J L
authors: JL
authors: Musfeldt
authors: M-H
authors: MH
authors: Whangbo
authors: J A
authors: JA
authors: Schlueter