کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9876385 | 1533549 | 2005 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations
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کلمات کلیدی
AM1electron affinity - الکترون وابستگیSolvation free energy - انرژی آزاد حلالExcited states - حالت برانگیختهFree radicals - رادیکال آزادZinc phthalocyanine - فتالوسیانین رویMolecular orbital - مداری مولکولیMolecular mechanics - مکانیک مولکولیSemi-empirical - نیمه تجربیIonization potential - پتانسیل یونیزاسیون
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
تشعشع
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D4h/D2h-symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (Ï), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ÎG0)solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Radiation Physics and Chemistry - Volume 72, Issues 2â3, February 2005, Pages 367-379
Journal: Radiation Physics and Chemistry - Volume 72, Issues 2â3, February 2005, Pages 367-379
نویسندگان
Tsvetan G. Gantchev, Johan E. van Lier, Darel J. Hunting,