Synthèse ; Caractérisation et Propriétés Optiques Non Linéaires des Matériaux
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Date
2018-07-04
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ARROUDJ Samiha
Abstract
Single-crystal diffraction experiment was carried out using the highresolution home diffractometer equipped with an area detector. Data
sets were collected at room temperature (293 K) Mo Kα radiation
(λ = 0.71073 A). The molecule structure of Diaquabis(pyridine) cobalt(II) ˚
dichloride crystallizes in a space group P-1 of triclinic system with
cell parameters a = 6.1718(3) A, b ˚ = 6.5395(3) A, c ˚ = 8.5379(4) A, ˚
á = 109.199(3)°, â = 102.822(3)°, γ = 97.484(3)° and V = 309.49(3) A˚ 3.
The molecular geometry were calculated using the density functional
method (B3LYP) with 3-21G basis set. The calculated results show that the
optimized geometry can well reproduce the crystal structure. The electric dipole moment (µ), the polarizability (α) and the first hyperpolarizability (β) were calculated using the density functional B3LYP method
with the lanl2dz basis set. For the results, the title compound shows
nonzero (β) value revealing second order NLO behavior.