Solvent Effects upon Dynamic Behavior of Intramolecular Heteroexcimers

Supporting Information Solvent-Hindered Intramolecular Vibrational Redistribution

dynamic coloring of graph

در این پایان نامه رنگ آمیزی دینامیکی یک گراف را بیان و مطالعه می کنیم. یک –kرنگ آمیزی سره ی رأسی گراف g را رنگ آمیزی دینامیکی می نامند اگر در همسایه های هر رأس v?v(g) با درجه ی حداقل 2، حداقل 2 رنگ متفاوت ظاهر شوند. کوچکترین عدد صحیح k، به طوری که g دارای –kرنگ آمیزی دینامیکی باشد را عدد رنگی دینامیکی g می نامند و آنرا با نماد ?_2 (g) نمایش می دهند. مونت گمری حدس زده است که تمام گراف های منتظم ...

Structuring of polymer solutions upon solvent evaporation.

The morphology of solution-cast, phase-separated polymers becomes finer with increasing solvent evaporation rate. We address this observation theoretically for a model polymer where demixing is induced by steady solvent evaporation. In contrast to what is the case for a classical, thermal quench involving immiscible blends, the spinodal instability initially develops slowly and the associated l...

Solvent effects on the intramolecular conversion of trimethylsulfonium chloride to dimethyl sulfide and methyl chloride.

The formation of CH3Cl from (CH3)3SCl in various solvents has been studied based on M05/6-311+G(2d,p) DFT calculations to quantify the influence of the solvent on the stability of sulfonium cations. Four different pathways (one SN1, one backside and two frontside attacks for SN2) as well as the formation of different ion pairs (tripod, seesaw, and linear) are discussed to investigate the origin...

Solvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes.

We study the solvation properties of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([EMIM](+)[ACE](-)) and the resulting dynamic behavior for differently charged model solutes at room temperature via atomistic molecular dynamics (MD) simulations of 300 ns length and 200 ns equilibration time. The solutes are simple model spheres which are either positively or negatively charged with a va...