The Role of Excited-State Topology in Three-Body Dissociation of sym-Triazine

Science ◽  
2008 ◽  
Vol 321 (5890) ◽  
pp. 826-830 ◽  
Author(s):  
J. D. Savee ◽  
V. A. Mozhayskiy ◽  
J. E. Mann ◽  
A. I. Krylov ◽  
R. E. Continetti
Keyword(s):  
2008 ◽  
Vol 112 (48) ◽  
pp. 12345-12354 ◽  
Author(s):  
Vadim A. Mozhayskiy ◽  
John D. Savee ◽  
Jennifer E. Mann ◽  
Robert E. Continetti ◽  
Anna I. Krylov
Keyword(s):  

Author(s):  
Weidong Qiu ◽  
Xinyi Cai ◽  
Mengke Li ◽  
Liangying Wang ◽  
Yanmei He ◽  
...  

Dynamic adjustment of emission behaviours by controlling the extent of twisted intramolecular charge transfer character in excited state.


2021 ◽  
Author(s):  
Christophe Jouvet ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii

A general model of excited state hydrogen transfer (ESHT) which unifies ESHT and the excited state proton transfer (ESPT) is presented from experimental and theoretical works on phenol–(NH3)n. The hidden role of ESPT is revealed.


Author(s):  
Siobhan Bradley ◽  
Ming Chi ◽  
Jonathan White ◽  
Christopher R. Hall ◽  
Lars Goerigk ◽  
...  

Diketopyrrolopyrrole (DPP) derivatives have been proposed for both singlet fission and energy upconversion as they meet the energetic requirements and exhibit superior photostability compared to many other chromophores. In this...


1994 ◽  
Vol 98 (34) ◽  
pp. 8352-8358 ◽  
Author(s):  
F. Gai ◽  
M. J. Fehr ◽  
J. W. Petrich

1993 ◽  
Vol 07 (29n30) ◽  
pp. 1883-1895 ◽  
Author(s):  
A. MAITI ◽  
C.J. BRABEC ◽  
J. BERNHOLC

Scaling arguments are used to show that above a critical size of several thousand atoms, there is a stability crossover from single to multilayer cages. Conjugate gradient minimization using a classical three-body interatomic potential, as well as tight-binding electronic structure calculations yield ground-state configurations for large fullerene shells that are polyhedral with clearly faceted geometry. The structure, energetics and configurational entropy associated with low-energy defects are calculated and the number of defects estimated as a function of temperature. The role of these thermally generated defects on the shape of large fullerenes is investigated in order to explain the nearly spherical shapes of the newly discovered carbon “onions”.


2017 ◽  
Vol 474 (16) ◽  
pp. 2713-2731 ◽  
Author(s):  
Athinoula L. Petrou ◽  
Athina Terzidaki

From kinetic data (k, T) we calculated the thermodynamic parameters for various processes (nucleation, elongation, fibrillization, etc.) of proteinaceous diseases that are related to the β-amyloid protein (Alzheimer's), to tau protein (Alzheimer's, Pick's), to α-synuclein (Parkinson's), prion, amylin (type II diabetes), and to α-crystallin (cataract). Our calculations led to ΔG≠ values that vary in the range 92.8–127 kJ mol−1 at 310 K. A value of ∼10–30 kJ mol−1 is the activation energy for the diffusion of reactants, depending on the reaction and the medium. The energy needed for the excitation of O2 from the ground to the first excited state (1Δg, singlet oxygen) is equal to 92 kJ mol−1. So, the ΔG≠ is equal to the energy needed for the excitation of ground state oxygen to the singlet oxygen (1Δg first excited) state. The similarity of the ΔG≠ values is an indication that a common mechanism in the above disorders may be taking place. We attribute this common mechanism to the (same) role of the oxidative stress and specifically of singlet oxygen, (1Δg), to the above-mentioned processes: excitation of ground state oxygen to the singlet oxygen, 1Δg, state (92 kJ mol−1), and reaction of the empty π* orbital with high electron density regions of biomolecules (∼10–30 kJ mol−1 for their diffusion). The ΔG≠ for cases of heat-induced cell killing (cancer) lie also in the above range at 310 K. The present paper is a review and meta-analysis of literature data referring to neurodegenerative and other disorders.


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