Effect of substitution on the ultrafast deactivation of the excited state of benzo[b]thiophene-arylamines

2016 ◽  
Vol 15 (8) ◽  
pp. 1029-1038 ◽  
Author(s):  
J. Pina ◽  
M.-J. R. P. Queiroz ◽  
J. Seixas de Melo
Keyword(s):  
Excited State ◽  
Systematic Study ◽  
Photophysical Properties ◽  
Thiophene Series

A complete and systematic study of the spectroscopic and photophysical properties of five novel diarylamines in the benzo[b]thiophene series (oligoanilines) was performed.

scholarly journals Revealing the role of excited state proton transfer (ESPT) in excited state hydrogen transfer (ESHT): systematic study in phenol–(NH3)n clusters

2021 ◽  
Author(s):  
Christophe Jouvet ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Systematic Study ◽  
General Model ◽  
Hydrogen Transfer ◽  
Excited State Proton Transfer

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.

Taming the excited state reactivity of imines – from non-radiative decay to aza Paternò–Büchi reaction

2021 ◽  
Author(s):  
Sunil Kumar Kandappa ◽  
Lakshmy Kannadi Valloli ◽  
Sapna Ahuja ◽  
Jayachandran Parthiban ◽  
J. Sivaguru
Keyword(s):  
Excited State ◽  
Radiative Decay ◽  
Photophysical Properties

This review highlights the excited state characteristics of imines and processes that govern their photochemical and photophysical properties.

scholarly journals The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

2019 ◽  
Author(s):  
Sofia Canola ◽  
Yasi Dai ◽  
Fabrizia Negri
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Photophysical Properties ◽  
Exciton State ◽  
Reference Configuration ◽  
Singlet Ground State ◽  
Distinctive Character ◽  
Spin Flip ◽  
Doubly Excited ◽  
Potential Applications

Conjugated singlet ground state diradicals have received remarkable attention owing to their potential applications in optoelectronic devices. A distinctive character of these systems is the location of the double exciton state, a low lying excited state dominated by the doubly excited H,H→L,L configuration, which may influence optical and other photophysical properties. In this contribution we investigate this specific excited state, for a series of recently synthesized conjugated diradicals, employing time dependent density functional theory based on the unrestricted parallel spin reference configuration in the spin-flip formulation (SF-TDDFT) and standard TD calculations based on the unrestricted antiparallel spin reference configuration (TDUDFT). The quality of the computed results is assessed considering diradical and multiradical descriptors and the excited state wavefunction composition.

scholarly journals Studies on Photophysical Properties of Mono-carbonyl Curcumin Analogues: Experimental and Theoretical approach

2018 ◽  
Vol 34 (4) ◽  
pp. 2170-2179
Author(s):  
Manjula Rayanal ◽  
Prasad Pralhad Pujar ◽  
Sridhar D
Keyword(s):  
Excited State ◽  
Ground State ◽  
Dipole Moments ◽  
Photophysical Properties ◽  
Stokes Shift ◽  
Solvent Polarity ◽  
Frontier Molecular Orbital ◽  
Curcumin Analogues ◽  
Td Dft ◽  
Ground State Dipole Moments

The solvatochromic fluorescence behaviour of mono-carbonyl curcumin analogues has been studied in ten different solvents ranging from non-polar to polar. The solvent effect on the spectral properties of analogues has been discussed. The ground state dipole moments were estimated experimentally by Bilot-Kawski equation which is a function of Stokes shift with the solvent polarity parameters and Guggenheim method and theoretically by TD-DFT studies. The excited state dipole moment was determined using Bilot-Kawski equations. The excited state dipole moments for the two molecules were found to be higher than their corresponding ground state dipole moments. Theoretically Frontier molecular orbital (HOMO/ LUMO) energies were determined by Gaussian 09 W software using TD-DFT.

Effect of number and different types of proton donors on excited-state intramolecular single and double proton transfer in bipyridine derivatives: theoretical insights

2020 ◽  
Vol 44 (19) ◽  
pp. 8018-8031
Author(s):  
Komsun Chaihan ◽  
Nawee Kungwan
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Vibrational Mode ◽  
Photophysical Properties ◽  
Reaction Energy ◽  
Topology Analysis ◽  
Double Proton Transfer ◽  
And Topology ◽  
Proton Donors ◽  
Different Types

Intra-HBs are strengthened upon photoexcitation, confirmed by red-shift in vibrational mode and topology analysis. Number and type of donors result in difference in photophysical properties. Occurrence of ESIPT depends on barrier and reaction energy.

An oxygen-bridged triarylamine polycyclic unit based tris-cyclometalated heteroleptic iridium(iii) complex: correlation between the structure and photophysical properties

2019 ◽  
Vol 48 (14) ◽  
pp. 4596-4601 ◽  
Author(s):  
Qiuxia Li ◽  
Xinghua Zhang ◽  
Yibo Cao ◽  
Chao Shi ◽  
Peng Tao ◽  
...  
Keyword(s):  
Excited State ◽  
Photophysical Properties ◽  
Complex Correlation

A novel oxygen-bridged triarylamine polycyclic based tris-cyclometalated heteroleptic iridium(iii) complex has been prepared and shows unusual excited state properties.

Effects of π-expansion, an additional hydroxyl group, and substitution on the excited state single and double proton transfer of 2-hydroxybenzaldehyde and its relative compounds: TD-DFT static and dynamic study

2019 ◽  
Vol 43 (48) ◽  
pp. 19107-19119 ◽  
Author(s):  
Chanatkran Prommin ◽  
Khanittha Kerdpol ◽  
Tinnakorn Saelee ◽  
Nawee Kungwan
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Photophysical Properties ◽  
Dynamic Study ◽  
Hydroxyl Group ◽  
Single Proton ◽  
Double Proton Transfer ◽  
Td Dft ◽  
The Double Proton Transfer

The effects of π-expansion, an extra hydroxyl group, and substituents on the photophysical properties, the excited state single proton transfer and the double proton transfer of 2-hydroxybenzaldehyde and its relatives have been theoretically investigated using TD-DFT.

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