Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: Experimental and computational analysis

This paper deals with the crystal structure of new non-centrosymmetric organic-inorganic hybrid material, (C6H14N)2[CdCl4]. Single X-ray diffraction analysis shows that this compound crystallizes in orthorhombic system, space group Cmc21 and following parameters a = 27.257 (2) Å, b 8.3560 (6) c 7.8872 (5) V 1796.4 Å3 Z 4. The provides interesting example infinite inorganic chains [CdCl5]n c→ crystallographic direction. monoprotonated cyclohexylammonium cations are linked to anions via electrostatic, multiple bifurcated N—H…Cl hydrogen bonds van der Waals interactions. To support experimental results, DFT calculations have been accomplished B3LYP method 6–311++G(d,p) LANL2DZ basis set on molecular geometry, vibrational electronic properties. non-covalent interactions were studied through AIM RDG quantitatively using Hirshfeld surfaces (HS) associated 2D fingerprint plots. NLO properties also investigated by compared urea reference