Nishi Tatsuya, Tsukuda Toshiaki, Nishikawa Michihiro, Tsubomura Taro
Department of Materials and Life Science, Seikei University, 3-3-1 Kichijoji-kitamachi, Musashino-shi, Tokyo, Japan.
Faculty of Education and Human Science, University of Yamanashi, 4-4-37, Takeda, Kofu, Yamanashi, Japan.
Acta Crystallogr E Crystallogr Commun. 2017 Jul 4;73(Pt 8):1105-1107. doi: 10.1107/S2056989017009380. eCollection 2017 Jul 1.
The title compound, [Cu(CHNPS)(CHP)]·CHCl or [Cu(dppaS)(PPh)]·CHCl, is a neutral mononuclear copper(I) complex bearing an ,-bis-(di-phenyl-phospho-rothio-yl)amidate (dppaS) ligand and two tri-phenyl-phosphane ligands. The molecular structure shows that the two S atoms of the dppaS ligand [Cu-S = 2.3462 (9) and 2.3484 (9) Å] and the two P atoms of the two tri-phenyl-phosphane ligands [Cu-P = 2.3167 (9) and 2.2969 (9) Å] coordinate to the copper(I) atom, resulting in a tetra-hedral coordination geometry. The crystallographically observed mol-ecular structure is compared to the results of DFT calculations.
标题化合物[Cu(CHNPS)(CHP)]·CHCl或[Cu(dppaS)(PPh)]·CHCl是一种中性单核铜(I)配合物，带有一个α,α'-双(二苯基磷硫酰基)氨基甲酸酯(dppaS)配体和两个三苯基膦配体。分子结构表明，dppaS配体的两个S原子[Cu-S = 2.3462 (9)和2.3484 (9) Å]以及两个三苯基膦配体的两个P原子[Cu-P = 2.3167 (9)和2.2969 (9) Å]与铜(I)原子配位，形成四面体配位几何结构。将晶体学观测到的分子结构与密度泛函理论(DFT)计算结果进行了比较。
