کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395407 | 1505662 | 2011 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of structural and optical properties of lithium cation complexes with dimethyl sulfoxide
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
DFT and ab initio MP2 studies of optimal geometries, energetics, electron structure and electron spectra of [Li(DMSO)n]+ complexes, n = 1-6, are presented. The coordination number increase causes Li-O bond elongation and decreasing electron density transfer from oxygen to lithium. This is connected with the exponential decrease of the complex formation energy per DMSO ligand, weakens the Li-O bonds and lowers the DMSO structure deformation. The highest stability of [Li(DMSO)4]+ complexes in agreement with experimental data can be explained in the terms of the population analysis based on the topological analysis of electron density. TD-DFT calculations of vertical electronic transitions for IEFPCM polarizable continuum model in DMSO solutions and molecular orbital analysis indicate that the Li-DMSO bonding is responsible for the blue shift of the original DMSO excitation energy. These type complexes are important for the drug-transport through the cell membranes in biological systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 503-509
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 503-509
نویسندگان
VladimÃr Sládek, VladimÃr LukeÅ¡, Martin Breza, Michal IlÄin,