Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited states

2019 ◽  
Vol 21 (6) ◽  
pp. 2843-2856 ◽  
Author(s):  
Stefanie A. Mewes ◽  
Andreas Dreuw
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Excited States ◽  
Quantum Chemical

Quantum-chemical exciton analysis allows for quantitative, yet facile characterization of excited-state electronic structure and advanced multi-parameter benchmarking.

ChemInform Abstract: Excited-State Electronic Structure of Conjugated Oligomers and Polymers: A Quantum-Chemical Approach to Optical Phenomena

ChemInform ◽  
2010 ◽  
Vol 30 (21) ◽  
pp. no-no
Author(s):  
Jean-Luc Bredas ◽  
Jerome Cornil ◽  
David Beljonne ◽  
Donizetti A. Dos Santos ◽  
Zhigang Shuai
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Quantum Chemical ◽  
Conjugated Oligomers ◽  
Chemical Approach ◽  
Quantum Chemical Approach ◽  
Optical Phenomena

scholarly journals Photoluminescence of Pentavalent Uranyl Amide Complexes

2021 ◽  
Author(s):  
Fabrizio Ortu ◽  
simon Randall ◽  
David J. Moulding ◽  
Adam woodward ◽  
Karsten Meyer ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Synthesis And Characterization ◽  
New Family ◽  
Theoretical Investigations ◽  
Charge Transfer Transitions ◽  
Uv Visible ◽  
First Time

We report the synthesis and characterization of a new family of pentavalent uranyl amide complexes, supported also by photoluminescence and theoretical investigations. These studies reveal for the first time that the UV-visible emission of uranyl(V) is an admixture of charge transfer transitions accompanied by vibronic coupling of the quartet excited state with uranyl oxo and amide vibrations, thereby offering new insights into the electronic structure of the reactive uranyl(V)

Electronic absorption spectrum and π-electronic structure of cryptocyanine

1980 ◽  
Vol 45 (2) ◽  
pp. 307-320 ◽  
Author(s):  
Miloš Titz ◽  
Antonín Novák ◽  
Viktor Řehák
Keyword(s):  
Absorption Spectrum ◽  
Electronic Structure ◽  
Dipole Moment ◽  
Excited State ◽  
Absorption Band ◽  
Electronic Absorption ◽  
Quantum Chemical ◽  
Fluorescence Excitation ◽  
Real Geometry ◽  
Optimum Model

Absorption, fluorescence excitation and APF spectra of cryptocyanine have been measured. Dipole moment of the respective S1 excited state has been estimated from shifts of the marked maximum of the first absorption band in various solvents. On the basis of quantum-chemical calculations carried out by the PPP method in the approximation of quasi-real geometry we have received the optimum model of π-electronic structure of the cryptocyanine molecule and therefrom the theoretical electronic singlet spectrum inclusive character of the S0 - S1 transition.

scholarly journals Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure

2016 ◽  
Vol 52 (86) ◽  
pp. 12761-12764 ◽  
Author(s):  
Shu-Xian Hu ◽  
John K. Gibson ◽  
Wan-Lu Li ◽  
Michael J. Van Stipdonk ◽  
Jonathan Martens ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Infrared Spectroscopy ◽  
Quantum Chemical ◽  
Sandwich Structure ◽  
Chemical Methods ◽  
Quantum Chemical Methods

A uranyl–di-15-crown-5 complex with a unique slipped sandwich structure was synthesized and characterized by infrared spectroscopy and quantum-chemical methods.

scholarly journals Photoluminescence of Pentavalent Uranyl Amide Complexes

2021 ◽  
Author(s):  
Fabrizio Ortu ◽  
simon Randall ◽  
David J. Moulding ◽  
Adam woodward ◽  
Karsten Meyer ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Synthesis And Characterization ◽  
New Family ◽  
Theoretical Investigations ◽  
Charge Transfer Transitions ◽  
Uv Visible ◽  
First Time

We report the synthesis and characterization of a new family of pentavalent uranyl amide complexes, supported also by photoluminescence and theoretical investigations. These studies reveal for the first time that the UV-visible emission of uranyl(V) is an admixture of charge transfer transitions accompanied by vibronic coupling of the quartet excited state with uranyl oxo and amide vibrations, thereby offering new insights into the electronic structure of the reactive uranyl(V)

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