Molecular DFT structure and packing effect of thiodipropionic and dithiodiglycolic acids and salts |
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Authors: | Hassan Raba Aziz Ennaciri Thomas R Cundari Mohammad A Omary Changming Fang |
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Institution: | aUniversité Ibn Tofail, ESCTM – LPCMCV, Département de Chimie, P.O. Box 133, Kénitra 14000, Morocco;bUniversity of North Texas, Department of Chemistry, Center for Advanced Scientific Computing and Modeling (CASCaM) 76201, Denton, TX 76203-5017, USA;cElectronic Structure of Materials, Institute for Molecules and Materials, Radboud University, Nijmegen, Toernooiveld 1, 6525 ED, Nijmegen, The Netherlands |
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Abstract: | Molecular and periodic DFT structure calculations of thiodipropionic and dithiodiglycolic acids, Sn(CH2)(COOR)]2 (n = 1,2, R = H, Na), were performed. Computed structures were analyzed and compared to the experimental data (a Cs conformation is favored in solution than C2 in solid state). Four close and low-energy optimized conformations were analyzed: C2v, C2, Cs and C1. Small changes in the conformation stability (ΔG) and symmetry group were observed in polar medium. Periodic DFT-GGA approaches have been performed to determine the importance of weak interaction upon the crystal structure of the thiodipropionic acid, e.g., S–H and/or O–H hydrogen bonding. More SH and OH dispersed bands were observed in the optimized structure. Using a full analysis of the DOS of O–H or S–H bonding contributions, a notable interlayer bonding in the parent structure was revealed. Therefore, the presence of such weak interaction O Na+ or O H may thus change the point group symmetry of the crystal upon packing effect. |
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Keywords: | Thiodipropionic and dithiodiglycolic structures Molecular and periodic DFT-GGA calculations Solvent Packing effects |
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