scholarly journals A DFT/TD-DFT study on the Molecular Structure Absorption and Fluorescence Spectra of Gas/Solution Phases Adenosine 5’–triphosphate Molecule

2021 ◽  
Author(s):  
Yavuz EKİNCİOĞLU ◽  
Hamdi Şükür KILIÇ ◽  
Ömer DERELİ
Keyword(s):  
Molecular Structure ◽  
Fluorescence Spectra ◽  
Dft Study ◽  
Absorption And Fluorescence Spectra ◽  
Td Dft

Synthesis, Crystal Structure and Spectroscopy of Dibutyl Ester-Ether Fluorescein

2011 ◽  
Vol 415-417 ◽  
pp. 1443-1446
Author(s):  
Ke Liang Zhang ◽  
Ning Sheng Zhang ◽  
Chen Tun Qu
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Fluorescence Spectra ◽  
Crystal And Molecular Structure ◽  
Monoclinic Space Group ◽  
Absorption And Fluorescence Spectra ◽  
X Ray Diffraction ◽  
X Ray ◽  
3 Dimensional ◽  
Dibutyl Ester

The title compound has been prepared from the reaction of fluorescein and 1-bromobutane in the presence of potassium carbonate. Its crystal and molecular structure is determined by single crystal X-ray diffraction. Its crystal is monoclinic space group P2(1)/n with lattice parameters: a = 8.0460(19) Å, b = 13.198(3) Å, c = 22.208(5) Å, α = 90.00º, β = 94.140(3)º, γ = 90.00º, V= 2352.1(9)Å3, Density (calculated) 1.228 mg /m3, μ(mm-1) = 0.08, absorption coefficient = 0.082m−1, F(000) 1034, Z = 4. In the crystal structure, intermolecular O-H hydrogen bands are responsible for the formation of a 3-dimensional net-work. The UV-vis absorption and fluorescence spectra of both dibutyl ester-ether fluorescein was studied.

scholarly journals Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27570-27582
Author(s):  
Sabir Ali Siddique ◽  
Muhammad Arshad ◽  
Sabiha Naveed ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Dye Sensitized Solar Cells ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Zinc Phthalocyanine ◽  
Dye Sensitized ◽  
Td Dft ◽  
Quantum Chemical Approach ◽  
Sensitized Solar Cells

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

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