Electronic structure and optical properties of Cu2CdGeS4: DFT calculations and X-ray spectroscopy measurements

2015 ◽  
Vol 47 ◽  
pp. 435-444 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
P.N. Shkumat ◽  
V.A. Ocheretova ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
X Ray

Electronic structure and optical properties of Cs 2 HgCl 4 : DFT calculations and X-ray photoelectron spectroscopy measurements

2016 ◽  
Vol 60 ◽  
pp. 169-180 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
O.V. Parasyuk ◽  
A.O. Fedorchuk ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
X Ray

Specific features of the electronic structure and optical properties of KPb2Br5: DFT calculations and X-ray spectroscopy measurements

2016 ◽  
Vol 53 ◽  
pp. 64-72 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
N.M. Denysyuk ◽  
P.N. Shkumat ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
X Ray

Electronic structure and optical properties of Ag2HgSnSe4: First-principles DFT calculations and X-ray spectroscopy studies

2018 ◽  
Vol 732 ◽  
pp. 372-384 ◽  
Author(s):  
Tuan V. Vu ◽  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
O.V. Parasyuk ◽  
V.A. Ocheretova ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
First Principles ◽  
X Ray ◽  
Spectroscopy Studies

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

2015 ◽  
Vol 42 ◽  
pp. 351-360 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
P.N. Shkumat ◽  
G.L. Myronchuk ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Dft Calculations

Electronic structure and second-order nonlinear optical properties of linear [3]spirobifluorenylene compounds

2020 ◽  
Vol 44 (25) ◽  
pp. 10484-10491 ◽  
Author(s):  
Li-jing Gong ◽  
Cheng Ma ◽  
Chun-ping Li ◽  
Jin-kai Lv ◽  
Xiang-yu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Property ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical property of the studied compounds were studied with the aid of the DFT calculations.

scholarly journals Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds

RSC Advances ◽  
2020 ◽  
Vol 10 (24) ◽  
pp. 13984-13990 ◽  
Author(s):  
Li-jing Gong ◽  
Cheng Ma ◽  
Wan-feng Lin ◽  
Jin-kai Lv ◽  
Xiang-yu Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Property ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Nonlinear Optical Property ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical property of the studied compounds were studied with the aid of the DFT calculations.

MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer

2013 ◽  
Vol 17 (06n07) ◽  
pp. 489-500 ◽  
Author(s):  
John Mack ◽  
Xu Liang ◽  
Tatiana V. Dubinina ◽  
Larisa G. Tomilova ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Singlet Oxygen ◽  
Magnetic Circular Dichroism ◽  
Basis Sets ◽  
Naphthalene Ring ◽  
B3lyp Functional ◽  
Td Dft

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of an alkyl-substituted naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer. An analysis of the MCD spectrum of the naphthalene-ring-bridged dimer relative to those of benzene-bridged compounds reported previously, demonstrates that there is a significantly weaker interaction between the two phthalocyanine rings. TD-DFT results obtained using the B3LYP functional with 6–31G basis sets were found to be problematic. Closer agreement with the experimental data is obtained when the CAM-B3LYP functional is used instead. The naphthalene-ring-bridged compound is found to be unsuitable for use as a photosensitizer for the formation of singlet oxygen, because the ΦT values are negligible.

scholarly journals Platinum(II) Complex of Benzimidazole-Derived N-Heterocyclic Carbene: Synthesis, Characterization, and Photophysical Properties

2021 ◽  
Vol 37 (1) ◽  
Author(s):  
Nguyen Van Ha ◽  
Trieu Thi Nguyet ◽  
Doan Thanh Dat
Keyword(s):  
Electronic Structure ◽  
Magnetic Resonance ◽  
Dft Calculations ◽  
Photophysical Properties ◽  
X Ray Diffraction ◽  
One Pot ◽  
Emission Process ◽  
X Ray ◽  
Absorption Shoulder ◽  
Uv Lamp

Platinum(II) complex of benzimidazole-derived N-heterocyclic carbene with formula [PtCl2(DMSO)(bimy)] was successfully synthesized via one pot reaction between 1,3-diisopropyl benzimidazolium (bimy×HBr), Ag2O and [PtCl2(DMSO)] (DMSO = dimethyl sulfoxide). The complex was characterized by means of multinuclear (1H and 13C{1H}) magnetic resonance and single crystal X-ray diffraction (XRD). The UV-Vis absorption spectra of the compound show an absorption shoulder above 300 nm. Under excitation by 285 nm UV lamp, solution of the compound in DCM is highly emissive showing emission maxima at around 410 nm. DFT calculations were also carried out for the complex to gain insight on its electronic structure and the nature of electronic transition involved in the absorption/emission process.

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