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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical study of structural and optical properties of lithium cation complexes with dimethyl sulfoxide
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 2–3, February 2011, Pages 503-509
نویسندگان
, , , ,