title: Crystal growth, characterization and theoretical studies of alkaline earth metal-doped tetrakis(thiourea)nickel(II) chloride.
abstract: The influence of Sr(II)-doping on the properties of tetrakis(thiourea)nickel(II) chloride (TTNC) has been described. The reduction in the intensity observed in powder X-ray diffraction of doped specimen and slight shifts in vibrational frequencies of doped specimens confirm the lattice stress as a result of doping. Surface morphological changes due to doping of the Sr(II) are observed by scanning electron microscopy. The incorporation of metal into the host crystal lattice was confirmed by energy dispersive X-ray spectroscopy. Lattice parameters are determined by single crystal XRD analysis. The thermogravimetric and differential thermal analysis studies reveal the purity of the materials and no decomposition is observed up to the melting point. The nonlinear optical properties of the doped and undoped specimens were studied. Theoretical calculations were performed using the Density functional theory (DFT) method with B3LYP/LANL2DZ as the basis set. The molecular geometry and vibrational frequencies of TTNC in the ground state were calculated and the observed structural parameters of TTNC are compared with parameters obtained from single crystal X-ray studies. The atomic charge distributions are obtained by Mulliken charge population analysis. The first-order molecular hyperpolarizability, polarizability and dipole moment were derived.
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors.forename: R
authors.initials: R
authors.lastname: Agilandeshwari
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors.forename: K
authors.initials: K
authors.lastname: Muthu
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors.forename: V
authors.initials: V
authors.lastname: Meenatchi
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors.forename: K
authors.initials: K
authors.lastname: Meena
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors.forename: M
authors.initials: M
authors.lastname: Rajasekar
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India.
authors.forename: A
authors.initials: A
authors.lastname: Aditya Prasad
authors.affiliation: Department of Chemistry, Annamalai University, Annamalainagar 608 002, India. Electronic address: aumats2009@gmail.com.
authors.forename: S P
authors.initials: SP
authors.lastname: Meenakshisundaram
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D003460:Crystallization; D018360:Crystallography, X-Ray; D004055:Differential Thermal Analysis; D008673:Metals, Alkaline Earth / Q000737:chemistry*; D008855:Microscopy, Electron, Scanning; D008958:Models, Molecular; D015394:Molecular Structure; D013052:Spectrometry, X-Ray Emission; D017550:Spectroscopy, Fourier Transform Infrared; D014961:X-Ray Diffraction
chemical_list: D056831:Coordination Complexes; D008673:Metals, Alkaline Earth; C000600018:tetrakis(thiourea)nickel(II) chloride
keywords: Crystal growth; Hyperpolarizability; NLO material; TG/DTA; Vibrational spectroscopy