DFT/TDDFT study on the electronic structure and spectral properties in annulated analogue of phenyl heteroazulene derivative

2012 ◽  
Vol 132 (2-3) ◽  
pp. 330-338 ◽  
Author(s):  
P. Ga¸siorski ◽  
K.S. Danel ◽  
M. Matusiewicz ◽  
T. Uchacz ◽  
W. Kuźnik ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spectral Properties

scholarly journals Structural and spectral properties of a non-classical C58 isomer and its fluorinated derivatives in theory

RSC Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 1472-1481
Author(s):  
Xiaoxi Song ◽  
Renfeng Mao ◽  
Ziwei Wang ◽  
Jiayuan Qi
Keyword(s):  
Electronic Structure ◽  
Spectral Properties ◽  
X Ray ◽  
System P ◽  
Fluorinated Derivatives

The X-ray spectra have good isomer dependence and give a comprehensive insight of the electronic structure of the system.

DFT/TDDFT Study on the Electronic Structure and Spectral Properties of Diphenyl Azafluoranthene Derivative

2011 ◽  
Vol 22 (1) ◽  
pp. 81-91 ◽  
Author(s):  
P. Ga̧siorski ◽  
K. S. Danel ◽  
M. Matusiewicz ◽  
T. Uchacz ◽  
W. Kuźnik ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spectral Properties

Electronic Structure and Photophysical Characteristics of Substituted 3-(2-Benzthiazolyl)-Coumarins and Coumarinimines

1987 ◽  
Vol 42 (9) ◽  
pp. 987-993
Author(s):  
P. Nikolova ◽  
N. Tyutyulkova ◽  
V. Dryanska
Keyword(s):  
Electronic Structure ◽  
Quantum Yield ◽  
Quantum Chemical ◽  
Fluorescence Quantum Yield ◽  
Spectral Properties ◽  
High Fluorescence ◽  
High Fluorescence Quantum Yield

The spectral properties of a group of 3-(2-benzthiazolyl)-coumarins and coumarinimines, some of them having high fluorescence quantum yield (Qf > 0.7), are described.The quantum -chemical investigations show that the main chromophore of this group of dyes is the 3 -(2-thiazolyl)-2 H -pyran -2-one fragmenti.e . the coumarin (coumarinimine) and the benzthiazolyl fragments are not separate chromophores.

σ Bonds: Electronic structure, photophysics, and photochemistry of oligosilanes

2003 ◽  
Vol 75 (8) ◽  
pp. 999-1020 ◽  
Author(s):  
H. A. Fogarty ◽  
D. L. Casher ◽  
Roman Imhof ◽  
T. Schepers ◽  
D. W. Rooklin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Chain Length ◽  
Spectral Properties ◽  
Electronic States ◽  
Photochemical Reactions ◽  
Low Energy ◽  
Electron Systems ◽  
Current State ◽  
The Individual ◽  
Almost All

The making and breaking of σ bonds is an integral part of almost all photochemical reactions. Yet, the electronic states of σ electrons are not nearly as well understood as the states of π-electron systems. Efforts in our laboratory to enhance the current state of their understanding are described, using the specific example of oligosilanes. We address the intrinsically cyclic nature of σ delocalization and its dependence on chain length and conformation, both in terms of theory and spectroscopic experiments, from the simplest disilane chromophore to the spectral properties of the individual conformers of permethylated heptasilane. We also describe a new low-energy luminescence from certain conformers of permethylated oligosilanes.

Electronic structure and spectral properties of RCuSi (R=Nd,Gd) compounds

2016 ◽  
Vol 487 ◽  
pp. 85-89 ◽  
Author(s):  
Yu.V. Knyazev ◽  
A.V. Lukoyanov ◽  
Yu.I. Kuz’min ◽  
Sachin Gupta ◽  
K.G. Suresh
Keyword(s):  
Electronic Structure ◽  
Spectral Properties

Electronic structure and spectral properties of selected trimethyl-alloxazines: Combined experimental and DFT study

2009 ◽  
Vol 361 (1-2) ◽  
pp. 83-93 ◽  
Author(s):  
Magdalena Bruszyńska ◽  
Ewa Sikorska ◽  
Anna Komasa ◽  
Igor Khmelinskii ◽  
Luis F.V. Ferreira ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spectral Properties ◽  
Dft Study

Heteroleptic iridium(iii) complexes bearing a coumarin moiety: an experimental and theoretical investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 78852-78863 ◽  
Author(s):  
Amit Maity ◽  
Rupa Sarkar ◽  
Kajal Krishna Rajak
Keyword(s):  
Electronic Structure ◽  
Chemical Shift ◽  
Theoretical Investigation ◽  
Spectral Properties ◽  
Dft Method ◽  
Tddft Method

Three mononuclear heteroleptic Ir(iii) complexes have been synthesized. The electronic structure and the spectral properties of the complexes were calculated applying the DFT-TDDFT method. The chemical shift was also computed by the GIAO-DFT method.

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