Polyhedron p. 123 - 132 (2017)
Update date:2022-08-11
Topics:
Gowda, Vasantha
Sarma, Bipul
Laitinen, Risto S.
Larsson, Anna-Carin
Ivanov, Alexander V.
Iuga, Dinu
Lantto, Perttu
Antzutkin, Oleg N.
Two crystalline polymorphs of a binuclear tris(di-n-butyldithiocarbamato)bismuth(III) complex, I and II, with an empirical formula of [Bi{S2CN(n-C4H9)2}3] were synthesised and characterised by X-ray diffraction (XRD), solid-state NMR and density functional theory (DFT) calculations. At the supramolecular level, these mononuclear molecular units interact in pairs via secondary Bi?S bonds, yielding binuclear formations of [Bi2{S2CN(n-C4H9)2}6]. The polymorph I (P1ˉ) contains two isomeric non-centrosymmetric binuclear molecules of [Bi2{S2CN(n-C4H9)2}6], which are related to each other as conformers, therefore having four structurally inequivalent bismuth atoms and twelve inequivalent dithiocarbamate ligands. In contrast, the structurally simpler polymorph II (P21/n) exists as a single molecular form of the corresponding centrosymmetric binuclear formation, comprising two structurally equivalent bismuth atoms and three structurally different dithiocarbamate groups. The polymorphs I and II were found to be interconvertible by altering the solvent system during the recrystallisation process. Sun et al. (2012) has reported a crystalline form of the title compound which resembles, but is not identical with, polymorph II. Experimental solid-state 13C and 15N cross-polarisation (CP) magic-angle-spinning (MAS) NMR spectra of both polymorphs I and II were in accord with the direct structural data on these complexes. Assignments of the resonance lines in the solid-state 13C and 15N NMR spectra were assisted by chemical shift calculations of the crystals using periodic DFT.
View MoreContact:+86-10-62651721
Address:29 Yongxing Road, Daxing District,Beijing China
website:http://www.lidepharma.com
Contact:+86-25-58409506
Address:11F, Building A1, No.288 North Zhongshan Road, Gulou District, Nanjing,210003, P.R.China.
Shanghai Micro-mega Industry Co., Ltd.
Contact:0086-21-34628682;57153848
Address:Rm413,No.413,West Meilong Road, Minhang District,Shanghai P R China
Quzhou Aokai Chemical Co., Ltd.
Contact:86-570-3032832
Address:NO.16 , Laodong Road,Quzhou City, Zhejiang Province,China
Wuhan Soleado Technology Co.,Ltd.
Contact:86-2783341481 18971291927
Address:RM2405 Unit 1 Builing 1, Taiyin Tower, Changqing Road,Wuhan China
Doi:10.1007/s11243-019-00359-7
(2020)Doi:10.1016/j.tet.2006.12.042
(2007)Doi:10.1055/s-1993-25844
(1993)Doi:10.1039/d1nj00133g
(2021)Doi:10.1016/j.bmcl.2018.06.035
(2018)Doi:10.1016/S0957-4166(01)00363-9
(2001)