Universität zu Köln

Babashkina, Maria G., Safin, Damir A., Mitoraj, Mariusz P., Sagan, Filip ORCID: 0000-0001-5375-8868, Bolte, Michael and Klein, Axel ORCID: 0000-0003-0093-9619 (2016). CdS Nanoparticles Fabricated from the Single-Source Precursor [Cd{Et2NC(S)NP(S)(OiPr)(2)}(2)]: In Depth Experimental and Theoretical Studies. Cryst. Growth Des., 16 (6). S. 3287 - 3297. WASHINGTON: AMER CHEMICAL SOC. ISSN 1528-7505

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Abstract

Reaction of the diethylammonium salt of N-thiophosphorylated thioureate [Et2NC(S)NP(S)(OiPr)(2)]- (L-) with CdCl2 in aqueous ethanol leads to the complex [CdL2]. The compound crystallizes in the triclinic space group P $(1) over bar $ with Z = 2 and the metal cation is found in a tetrahedral S2S'(2) coordination environment formed by the C-S and P-S sulfur atoms. The Hirshfeld surface analysis showed that the structure of [CdL2] is dominated by H center dot center dot center dot H, S center dot center dot center dot H, and O center dot center dot center dot H contacts. According to charge and energy decomposition scheme ETS-NOCV, topological noncovalent index (NCI) and quantum theory of atoms in molecules (QTAIM) calculations, both inter-and intramolecular noncovalent CH center dot center dot center dot S and C-H center dot center dot center dot H-C interactions are the main factors that stabilize [CdL2]. Calculated. NMR data, based on the GIAO approach, are in very, good agreement with experimental data. The complex [CdL2] is an efficient single-source precursor for the formation.of TOPO-capped CdS nanoparticles of about 5 nm diameter with wurtzite structure (TOPO = tri-n-octylphosphine oxide). Their growth was monitored over a period of time by means of UV-vis spectroscopy. From ETS-NOCV modeling, the TOPO molecules were found to strongly adhere to the CdS nanoparticles through dative-covalent Cd-O bonds as well as through secondary noncovalent C-H center dot center dot center dot Cd and C-H center dot center dot center dot S interactions. The characteristic band edge luminescence was observed in the emission spectra of all samples. The TEM microscopy showed well-dispersed spherical CdS nanoparticles; the composition was supported by EDX.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Babashkina, Maria G. UNSPECIFIED UNSPECIFIED UNSPECIFIED Safin, Damir A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Mitoraj, Mariusz P. UNSPECIFIED UNSPECIFIED UNSPECIFIED Sagan, Filip UNSPECIFIED orcid.org/0000-0001-5375-8868 UNSPECIFIED Bolte, Michael UNSPECIFIED UNSPECIFIED UNSPECIFIED Klein, Axel UNSPECIFIED orcid.org/0000-0003-0093-9619 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-273544
DOI:	10.1021/acs.cgd.6b00275
Journal or Publication Title:	Cryst. Growth Des.
Volume:	16
Number:	6
Page Range:	S. 3287 - 3297
Date:	2016
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1528-7505
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Inorganic Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language CADMIUM SELENIDE NANOCRYSTALS; CHEMICAL VALENCE; THIN-FILMS; ZN-II; NONCOVALENT INTERACTIONS; CRYSTAL-STRUCTURES; COORDINATION MODE; NATURAL ORBITALS; METAL-COMPLEXES; QUANTUM DOTS Multiple languages Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/27354