کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5373020 1504198 2016 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna
ترجمه فارسی عنوان
بررسی عملکرد تابعی از ساختار الکترونیک و انتقال موج شار مغناطیسی یک آنتن چند لبه
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی


- Electronic structure of a multichromophoric molecular heptad antenna.
- Dipole moment of CT states are about 36 D.
- Electron affinity of heptad significantly differs from that of C60.

We report an electronic structure study of a multichromophoric molecular complex containing two of each borondipyrromethane dye, Zn-tetraphenyl-porphyrin, bisphenyl anthracene and a fullerene. The snowflake shaped molecule behaves like an antenna capturing photon at different frequencies and transferring the photon energy to the porphyrin where electron transfer occurs from the porphyrin to the fullerene. The study is performed within density functional formalism using large polarized Guassian basis sets (12,478 basis functions in total). The energies of the HOMO and LUMO states in the complex, as adjudged by the ionization potential and the electron affinity values, show significant differences with respect to their values in participating subunits in isolation. These differences are also larger than the variations of the ionization potential and electron affinity values observed in non-bonded C60-ZnTPP complexes in co-facial arrangement or end-on orientations. An understanding of the origin of these differences is obtained by a systematic study of the effect of structural strain, the presence of ligands, the effect of orbital delocalization on the ionization energy and the electron affinity. Finally, a few lowest charge transfer energies involving electronic transitions from the porphyrin component to the fullerene subunit of the complex are predicted.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volumes 469–470, 1–13 May 2016, Pages 1-8
نویسندگان
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