Quantum-Chemical Investigation of the Electroabsorption Spectra of DirectlyMeso−Meso-Linked Porphyrin Arrays:  Essential Role of Charge-Transfer Excited States Accidentally Overlapping with Soret Bands

2005 ◽  
Vol 109 (4) ◽  
pp. 703-713 ◽  
Author(s):  
Yoichi Matsuzaki ◽  
Atsushi Nogami ◽  
Yuji Iwaki ◽  
Nobuhiro Ohta ◽  
Naoya Yoshida ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Quantum Chemical ◽  
Essential Role ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation

Role of Singlet Oxygen in the Degradation of Selected Insensitive Munitions Compounds: A Comprehensive, Quantum Chemical Investigation

2019 ◽  
Vol 123 (35) ◽  
pp. 7597-7608 ◽  
Author(s):  
Liudmyla K. Sviatenko ◽  
Leonid Gorb ◽  
Danuta Leszczynska ◽  
Sergiy I. Okovytyy ◽  
Manoj K. Shukla ◽  
...  
Keyword(s):  
Singlet Oxygen ◽  
Quantum Chemical ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
Insensitive Munitions

Role of electron-transfer quenching of chlorophyll fluorescence by carotenoids in non-photochemical quenching of green plants

2005 ◽  
Vol 33 (4) ◽  
pp. 858-862 ◽  
Author(s):  
A. Dreuw ◽  
G.R. Fleming ◽  
M. Head-Gordon
Keyword(s):  
Electron Transfer ◽  
Chlorophyll Fluorescence ◽  
Charge Transfer ◽  
Excited States ◽  
Quantum Chemical ◽  
Photochemical Quenching ◽  
Quenching Mechanism ◽  
High Level ◽  
Non Photochemical Quenching

NPQ (non-photochemical quenching) is a fundamental photosynthetic mechanism by which plants protect themselves against excess excitation energy and the resulting photodamage. A discussed molecular mechanism of the so-called feedback de-excitation component (qE) of NPQ involves the formation of a quenching complex. Recently, we have studied the influence of formation of a zeaxanthin–chlorophyll complex on the excited states of the pigments using high-level quantum chemical methodology. In the case of complex formation, electron-transfer quenching of chlorophyll-excited states by carotenoids is a relevant quenching mechanism. Furthermore, additionally occurring charge-transfer excited states can be exploited experimentally to prove the existence of the quenching complex during NPQ.

Hydrogenation of CO2 to methanol by the diphosphine–ruthenium(ii) cationic complex: a DFT investigation to shed light on the decisive role of carboxylic acids as promoters

2021 ◽  
Author(s):  
Valeria Butera ◽  
Hermann Detz
Keyword(s):  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Decisive Role ◽  
Chemical Investigation ◽  
Cationic Complex ◽  
Quantum Chemical Investigation ◽  
Hydrogenation Of Co2 ◽  
Shed Light

We present a quantum-chemical investigation of the CO2 hydrogenation to methanol catalyzed by the recently proposed diphosphine–ruthenium(ii) cationic complex, Ru2, in presence of carboxylic acids.

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