کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1300902 1498718 2015 20 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Using computational chemistry to design Ru photosensitizers with directional charge transfer
ترجمه فارسی عنوان
با استفاده از شیمی محاسباتی برای طراحی روانسانسسینیتیزرها با انتقال بار هدایت
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
چکیده انگلیسی


• This review provides an overview of quantum chemical descriptors useful to interpret physical properties of photosensitizers.
• The interpretation of experimental data (X-ray, NMR, absorption, emission) with computational chemistry is exemplified on a family of [Ru(dqp)2]2+ complexes.
• Design of directional charge-transfer character in Ru photosensitizers is assisted with computational chemistry.

Recent developments in computational chemistry offer an attractive opportunity to design new photosensitizers with suitable properties. A number of theoretical techniques can be exercised to tune the optical and electrochemical properties required to optimize the efficiency of solar energy conversion schemes. In this contribution, it is illustrated how computational chemistry hand-in-hand with experimental results can aid the design of photosensitizers. To this aim, computational methods with emphasis on recent developments in density functional theory (DFT), as the “work horse” of computational coordination chemistry, are reviewed in the light of explaining how ground and excited properties can be related to different physical observables relevant to design photosensitizers with particular properties. A case study based on a family of [Ru(dqp)2]2+ complexes is used in a tutorial fashion to exemplify the different properties that can be obtained from theory, including nuclear geometries, electronic transitions and mechanistic aspects of photodeactivation, in order to optimize directional charge transfer in photosensitizers.

Figure optionsDownload high-quality image (162 K)Download as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Coordination Chemistry Reviews - Volumes 304–305, 1 December 2015, Pages 146–165
نویسندگان
, , ,