Structure, DFT based investigations on vibrational and nonlinear optical behavior of a new guanidinium cobalt thiocyanate complex

This paper reports the crystal growth and structure of a newly synthesized hybrid organic-inorganic compound (CH 6 N 3 ) 2 [Co (NCS) 4 ].H 2 O by means of a joint experimental and theoretical study. Single-crystal X-ray diffraction reveals that this compound crystallizes in the noncentrosymmetric P2...

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Veröffentlicht in:	Structural chemistry 2020-02, Vol.31 (1), p.103-114
Hauptverfasser:	Triki, H., Nagy, B., Overgaard, J., Jensen, F., Kamoun, S.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry and Materials Science Computer Applications in Chemistry Crystal growth Crystal structure Decomposition Density functional theory Energy distribution Energy gap Hydrogen bonding Inorganic compounds Ionic interactions Mathematical analysis Molecular orbitals Molecular structure Nonlinear optics Optical transition Original Research Parameters Physical Chemistry Potential energy Raman spectra Single crystals Theoretical and Computational Chemistry Thiocyanates Water chemistry
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