A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza-BODIPY Dimers as Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications

A series of 11 different boron–dipyrromethene (BODIPY) dimers is carefully examined by means of ab initio and Tamm–Dancoff approximated density functional theory methods. Vertical and 0–0 excitation energies along with the tetraradical character of these dimers are determined. Possible application o...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2016-04, Vol.120 (16), p.2550-2560
Hauptverfasser:	Momeni, Mohammad R, Brown, Alex
Format:	Artikel
Sprache:	eng
Schlagworte:	Aza Compounds - chemistry Boron Compounds - chemistry Dimerization Molecular Structure Photochemotherapy - methods Photosensitizing Agents - chemistry Quantum Theory
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container_title	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
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creator	Momeni, Mohammad R Brown, Alex
description	A series of 11 different boron–dipyrromethene (BODIPY) dimers is carefully examined by means of ab initio and Tamm–Dancoff approximated density functional theory methods. Vertical and 0–0 excitation energies along with the tetraradical character of these dimers are determined. Possible application of a series of linked dimers for photodynamic therapy (PDT) was investigated through computing their excitation energies, spin–orbit coupling matrix elements, and singlet–triplet energy gaps. Finally through a systematic investigation of a series of 36 different BODIPY and aza-BODIPY dimers, a new class of near-IR heavy atom free photosensitizers for PDT action is introduced.
doi_str_mv	10.1021/acs.jpca.6b02883
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subjects	Aza Compounds - chemistry Boron Compounds - chemistry Dimerization Molecular Structure Photochemotherapy - methods Photosensitizing Agents - chemistry Quantum Theory
title	A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza-BODIPY Dimers as Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications
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