The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols. [PDF]
J Chem Theory ComputThe photochemistry of nitrophenols is a source of smog as nitrous acid is formed from their photolysis. Nevertheless, computational studies of the photochemistry of these widespread toxic molecules are scarce. In this work, the initial photodeactivation of ortho-nitrophenol and para-nitrophenol is modeled, both in gas phase and in aqueous solution to ...
Vandaele E, Mališ M, Luber S.
europepmc +3 more sources
Dynamics of vibrationally coupled intersystem crossing in state-of-the-art organic optoelectronic materials [PDF]
Communications ChemistryThis work investigates intersystem crossing (ISC) induced by spin-orbit coupling (SOC) in state-of-the-art non-fullerene acceptors (NFAs). A quantum chemistry study analyzed SOC in 10 NFAs using the optimized geometry of the ground state (OGGS ...
J.P.A. Souza +4 more
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Facile synthesis of azines by carboxylic acid esters as catalyst and facilitation of intersystem crossing (ISC) in azines by azine chromophore [PDF]
Scientific ReportsDevelopment of new organic synthetic methods fascinating the researchers which facilitating the increasing demands of the modern society, environmental friendly with high efficiency and low cost.
M. Sennappan +8 more
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Intersystem Crossing Processes in Non-Planar Aromatic Heterocyclic Molecules
The Journal of Physical Chemistry A, 2007 peer reviewedA comprehensive study of the photophysical properties of a series of monoaza[5]helicenes is presented on the basis of joint optical spectroscopy and quantum chemistry investigations. The molecules have been characterized by absorption and CW/
Bazzini, C. +10 more
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Ultrafast intersystem crossing in xanthone from wavepacket dynamics
, 2021 Most aromatic ketones containing first-row elements undergo unexpectedly fast intersystem crossing in few tens of picoseconds and a quantum yield close to unity.
Coen, De Graaf +2 more
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New viewpoints of magnetic-field influence on photocatalysis via 2-propanol oxidation
Catalysis Communications, 2023 Magnetic-field effect on heterogenous photocatalysis was investigated on Pt/TiO2 by photocatalytic oxidation of 2-propanol. Two-level factorial design of dissolved oxygen concentration (DO), temperature, and magnetic flux density was applied for the ...
Yen-Han Wang +3 more
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Investigation of the spin-forbidden process in thymine [PDF]
Hemijska Industrija, 2012 The intersystem crossing rate from the lowest singlet to the lowest triplet state of thymine was studied by means of the ab initio methods. The rate was calculated employing the time-dependent approach based on the correlation function.
Etinski Mihajlo R.
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Vibrational Coherence in the Metal–Metal-Bonded Excited State of Pt(II) Complexes
Inorganics, 2023 In the past decade, there have been significant advancements in the investigation of coherence-related phenomena in organic systems such as biological photosynthetic reaction centers.
Tengfei Yan, Qingyun Wan
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Intersystem crossing dynamics in thionated uracils studied by time-resolved photoelectron spectroscopy: The effect of substituent position [PDF]
EPJ Web of Conferences, 2019 The photophysics of thionated uracils are investigated using time-resolved photoelectron spectroscopy with emphasis on evaluating differences in intersystem crossing dynamics with respect to substituent position.
Ullrich Susanne, Mohamadzade Abed
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The role of Duschinsky rotation in intersystem crossing: A case study of uracil [PDF]
Journal of the Serbian Chemical Society, 2011 The intersystem crossing rate for the transition between the lowest excited singlet and triplet electronic states of uracil was studied by means of ab initio methods.
Etinski Mihajlo
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