CdS Nanoparticles Fabricated from the Single-Source Precursor [Cd{Et2NC(S)NP(S)(OiPr)2}2]: In Depth Experimental and Theoretical Studies

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 P1 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···H, S···H, and O···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 C–H···S and C–H···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-o...