On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic investigations of 3-(4-chlorophenyl)-1-(1yridine-3-yl) prop-2-en-1-one by quantum chemistry calculations

2018 ◽  
Vol 1155 ◽  
pp. 484-495 ◽  
Author(s):  
Rachida Rahmani ◽  
Nourdine Boukabcha ◽  
Abdelkader Chouaih ◽  
Fodil Hamzaoui ◽  
Souraya Goumri-Said
Keyword(s):  
Molecular Structure ◽  
Quantum Chemistry ◽  
Electrostatic Potential ◽  
Vibrational Spectra ◽  
Molecular Electrostatic Potential ◽  
First Order ◽  
Quantum Chemistry Calculations ◽  
Homo Lumo

scholarly journals Crystal structure and DFT study of a zinc xanthate complex

2019 ◽  
Vol 75 (11) ◽  
pp. 1582-1585 ◽  
Author(s):  
Adnan M. Qadir ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Georgina M. Rosair ◽  
Igor O. Fritsky
Keyword(s):  
Molecular Structure ◽  
Electrostatic Potential ◽  
Density Functional ◽  
Molecular Electrostatic Potential ◽  
Energy Gap ◽  
Three Dimensional ◽  
Intramolecular Interactions ◽  
Lumo Energy ◽  
Functional Theory ◽  
Homo Lumo

In the title compound, bis(2-methoxyethyl xanthato-κS)(N,N,N′,N′-tetramethylethylenediamine-κ2 N,N′)zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)2(C6H16N2)]·0.5C3H6O, the ZnII ion is coordinated by two N atoms of the N,N,N′,N′-tetramethylethylenediamine ligand and two S atoms from two 2-methoxyethyl xanthate ligands. The amine ligand is disordered over two orientations and was modelled with refined occupancies of 0.538 (6) and 0.462 (6). The molecular structure features two C—H...O and two C—H...S intramolecular interactions. In the crystal, molecules are linked by weak C—H...O and C—H...S hydrogen bonds, forming a three-dimensional supramolecular architecture. The molecular structure was optimized using density functional theory (DFT) at the B3LYP/6–311 G(d,p) level. The smallest HOMO–LUMO energy gap (3.19 eV) indicates the suitability of this crystal for optoelectronic applications. The molecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the molecules. Half a molecule of disordered acetone was removed with the solvent-mask procedure in OLEX2 [Dolomanov et al. (2009). J. Appl. Cryst. 42, 339–341] and this contribition is included in the formula.

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