Theoretical studies of electronic structures, absorption and emission spectra in cyclometalated phenylpyridine Ir(III) complex and its derivatives using density functional theory

2006 ◽  
Vol 29 (2-3) ◽  
pp. 231-238 ◽  
Author(s):  
Xiaodong Liu ◽  
Jikang Feng ◽  
Aimin Ren ◽  
Li Yang ◽  
Bing Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Emission Spectra ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra

Spectroscopic Properties Calculation of some 1, 8-Naphthalimide Derivatives

2013 ◽  
Vol 760-762 ◽  
pp. 724-727
Author(s):  
Qi Qi ◽  
Fan Qi ◽  
Yu Qiao Wang ◽  
Zheng Jian Qi ◽  
Yue Ming Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Spectroscopic Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Dependent Density ◽  
Singlet Transition

The absorption and emission spectra of 1,8-naphthalimide derivatives have been calculated by time-dependent density functional theory. Their lowest singlet transition states can be described as the promotion of electrons from the HOMO to the LUMO. Substituents on naphthalimic ring seldom extend the conjugation of the central naphthalimic system.

DFT Study of Substituted Effect on Absorption and Emission Spectra of Naphthoquinone Derivatives

2011 ◽  
Vol 233-235 ◽  
pp. 1878-1883 ◽  
Author(s):  
Li Zhi Wang ◽  
Run Zhou Su ◽  
Shuo Qi ◽  
Wei Yu Gong ◽  
Tai Min Cheng
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Visible Region ◽  
Emission Spectra ◽  
Electron Transition ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
The Density Functional Theory ◽  
Substituted Effect

The density functional theory (DFT) is used to compute the ground-state geometries of naphthoquinone derivatives, and lowest singlet excited-state geometries of them have been investigated by the singles configuration interaction (CIS) method. The absorption and emission spectra are calculated by time-dependent DFT (TDDFT) on the basis of the ground- and excited-state geometries, respectively. Our calculations are in good agreement with the available experimental results. The calculated results show that with the introduction of hydroxyl the red-shift was found in the absorption and emission, and the range of spectra reach the visible region. Furthermore, in the absorptions electron transition type was identified from the point-view of molecular orbitals. Study of the effect of hydroxyl and site on spectra can provide the helpful information on further designing molecular devices.

Theoretical studies on the oxidation states and electronic structures of actinide-borides: AnB12 (An = Th–Cm) clusters

2018 ◽  
Vol 20 (37) ◽  
pp. 23856-23863 ◽  
Author(s):  
Shu-Xian Hu ◽  
Mingyang Chen ◽  
Bingyun Ao
Keyword(s):  
Density Functional Theory ◽  
Oxidation State ◽  
Electronic Structures ◽  
Density Functional ◽  
Oxidation States ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Actinide Series ◽  
Metal Doped ◽  
Half Sandwich

The electronic structures of actinide metal doped half sandwich AnB12 (An = Th to Cm) clusters are explored and characterized using relativistic density functional theory. The trend of oxidation state across the actinide series in AnB12 exhibits two turning points, +V in Pa and +II in Am.

UV/Vis Absorption, Emission Spectra and Two-Photo Absorption Cross Sections of 4-Dihydroquinolinone Derivatives

2011 ◽  
Vol 233-235 ◽  
pp. 2748-2754
Author(s):  
Qi Qi ◽  
Yong Quan Ha ◽  
Hai Qing Xu ◽  
Yue Ming Sun
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Cross Sections ◽  
Density Functional ◽  
Emission Spectra ◽  
Photon Absorption ◽  
Absorption Cross ◽  
Functional Theory ◽  
Model Calculations ◽  
Absorption And Emission

A series of 4-dihydroquinolinone derivatives were fully optimized by density functional theory (DFT), Hartree-Fock (HF) and Configuration Interaction Singlet (CIS) approaches. Absorption spectra, emission spectra and two-photon absorption cross sections were calculated by using time-dependent density functional theory and few-state model. Calculations were performed in the presence of solvent by using Conductor polarizable continuum model (CPCM). The molecular geometries, absorption spectra, emission spectra were in good agreement well with those experiment values. The absorption and emission peak red-shifted as a result of the extension of the conjugated structures. The introduction of heteroatoms such as F, Cl and Br gave rise to intramolecular transfer and the blueshift of the absorption and the emission spectra. The introduction of O or S atoms in two sides of molecules propelled the redshift of the absorption and emission maximum.

scholarly journals Theoretical studies of optoelectronic, magnetization and heat transport properties of conductive metal adatoms adsorbed on edge chlorinated nanographenes

RSC Advances ◽  
2018 ◽  
Vol 8 (32) ◽  
pp. 17723-17731
Author(s):  
Ruby Srivastava
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Quantum Transport ◽  
Electronic Structures ◽  
Density Functional ◽  
Basis Functions ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Heat Transport Properties ◽  
Plane Wave Basis Functions

The electronic structures, magnetization and quantum transport properties of edge chlorinated nanographenes functionalized with conductive metal adatoms have been investigated by means of density functional theory with plane wave basis functions.

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