Sökning: onr:"swepub:oai:DiVA.org:ltu-80489" >
Bi(III) Complexes C...
Bi(III) Complexes Containing Dithiocarbamate Ligands: Synthesis, Structure Elucidation by X‐ray Diffraction, Solid‐State 13C/15N NMR, and DFT Calculations
-
- Gowda, Vasantha, 1986- (författare)
- Luleå tekniska universitet,Kemiteknik,NMR Research Unit, University of Oulu, P.O. Box 3000, FI-90014 Oulu, Finland
-
- Sarma, Bipul (författare)
- Department Chemical Sciences, Tezpur University, Tezpur, 784028 India
-
- Larsson, Anna-Carin (författare)
- Luleå tekniska universitet,Kemiteknik
-
visa fler...
-
- Lantto, Perttu (författare)
- NMR Research Unit, University of Oulu, P.O. Box 3000, FI-90014 Oulu, Finland
-
- Antzutkin, Oleg N. (författare)
- Luleå tekniska universitet,Kemiteknik
-
visa färre...
-
(creator_code:org_t)
- 2020-08-04
- 2020
- Engelska.
-
Ingår i: ChemistrySelect. - : John Wiley & Sons. - 2365-6549. ; 5:29, s. 8882-8891
- Relaterad länk:
-
https://doi.org/10.1...
-
visa fler...
-
https://urn.kb.se/re...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- We report on syntheses, characterisation by nuclear magnetic resonance (NMR) spectroscopy, X‐ray diffraction (XRD) measurements, and density functional theory (DFT) calculations of electronic/molecular structure and NMR chemical shifts of complexes of Bi(III), having the molecular formulae: [Bi{S2CN(C2H5)2)}3] (1), [Bi{S2CN(C2H5)2)}2(C12H8N2)NO3)] (2), and [Bi2{S2CN(CH2)5}6 H2O] (3). The powder XRD patterns of complexes (1) and (2) resembled the corresponding calculated powder XRD patterns for previously reported single crystal structures. Single crystal XRD structure of complex (3), reported in this work, adopted an orthorhombic system with a space group Pbca with a=10.9956(3) Å, b=27.7733(8) Å, c=35.1229(10) Å and α=β=γ=90°. The experimental solid‐state 13C/15N NMR data of the complexes (1)‐(3) were in accord with their X‐ray single crystal structures. The unit cell of the complex (3) shows a weak supramolecular Bi S interaction leading to the formation of a non‐centrosymmetric binuclear molecule [Bi2{S2CN(CH2)5}6 H2O], which displays structural inequivalence in both 13C/15N NMR, and XRD data. Assignments of resonance lines in solid‐state 13C/15N NMR spectra of complexes (1)‐(3) were assisted by chemical shift calculations using periodic DFT methods. The findings of the present multidisciplinary approach will contribute in designing molecular models and further understanding of the structures and properties of (diamagnetic) metal complexes, including heavy metal ones.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- Bismuth(III) dithiocarbamate
- X-ray diffraction
- NMR spectroscopy
- density functional calculation
- Chemistry of Interfaces
- Gränsytors kemi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas