کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417114 | 1506912 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular DFT structure and packing effect of thiodipropionic and dithiodiglycolic acids and salts
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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 (ÎG) 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 Oâ¯Na+ or Oâ¯H may thus change the point group symmetry of the crystal upon packing effect.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 52-57
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 52-57
نویسندگان
Hassan Rabaâ, Aziz Ennaciri, Thomas R. Cundari, Mohammad A. Omary, Changming Fang,