咔咯
化学
分子内力
轨道能级差
光化学
密度泛函理论
激发态
接受者
单重态
噻吩
马库斯理论
计算化学
分子
立体化学
有机化学
物理
量子力学
核物理学
反应速率常数
动力学
凝聚态物理
作者
Swathi Nenavath,B. Shivaprasad Achary,Lingamallu Giribabu
标识
DOI:10.1142/s1088424623501286
摘要
We have designed and synthesized three donor-acceptor systems in which corrole macrocycle is an energy acceptor and sulfur-based heterocyclic compounds such as thianthrene (S1-Cor), dibenzothiophene (S2-Cor) and benzothiophene (S3-Cor) are the donors at its meso phenyl position. The molecular integrity of all three D-A systems has been characterized by various spectroscopic techniques that include elemental analysis, 1 H NMR and MALDI-MS. Differential functional theory studies suggest that the electron density of the highest occupied molecular orbital (HOMO) spread on both corrole and sulfur-substituted heterocyclic units whereas the lowest occupied molecular orbital (LUMO) spreads on corrole macrocycle only. Singlet excited state properties indicate that there is an efficient intramolecular photoinduced energy transfer (PEnT) from donor heterocyclic unit to corrole, when excited at [Formula: see text]290 nm. Förster theory was adopted to explain the PEnT reaction in these dyads. The time-correlated singlet photon counting (TCSPC) studies suggest that energy transfer rates ([Formula: see text] are found to be in the range of 1.06 × 10 9 S[Formula: see text] to 6.67 × 10 9 S[Formula: see text] and are solvent-dependent.
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