Excited States Analysis of Polyethylene Molecule with Carbonyl Defects Based on Time-dependent Density Function Theory

2020 ◽  
Author(s):  
Tao Lin ◽  
Wei Duan ◽  
Haofei Sun ◽  
Zhe Hou ◽  
Xuefeng Zhao ◽  
...  
Keyword(s):  
Density Function ◽  
Excited States ◽  
Function Theory ◽  
Density Function Theory ◽  
Time Dependent ◽  
Polyethylene Molecule ◽  
Dependent Density

scholarly journals Density function theory (DFT) calculated infrared absorption spectra for nitrosamines

2019 ◽  
Vol 80 (10) ◽  
pp. 1967-1974 ◽  
Author(s):  
S. Wallace ◽  
S. G. Lambrakos ◽  
L. Massa
Keyword(s):  
Density Function ◽  
Absorption Spectra ◽  
Excited States ◽  
Function Theory ◽  
Spectral Feature ◽  
Density Function Theory ◽  
Spectral Signature ◽  
Proof Of Concept ◽  
Additional Information

Abstract Absorption spectra within the infrared (IR) range of frequencies for nitrosamines in water are calculated using density function theory (DFT). Calculated in this study, are the IR spectra of C2H6N2O, C4H10N2O, C6H14N2O, C4H8N2O, C3H8N2O, and C8H18N2O. DFT calculated absorption spectra corresponding to vibration excited states of these molecules in continuous water background can be correlated with additional information obtained from laboratory measurements. The DFT software Gaussian was used for the calculations of excited states presented here. This case study provides proof of concept, viz., that such DFT calculated spectra can be used for their practical detection in environmental samples. Thus, DFT calculated spectra may be used to construct templates, for spectral-feature comparison, and thus detection of spectral-signature features associated with target materials.

scholarly journals Photoinduced Change of UV-Absorption and Redox Potential of Alkyne-Bridged Diferrocenyl Azobenzene Derivative

2008 ◽  
Vol 2008 ◽  
pp. 1-4
Author(s):  
Limin Han ◽  
Jianchen Bai ◽  
Quanling Suo ◽  
Meihua Luo ◽  
Lifeng Zhang
Keyword(s):  
Dft Calculations ◽  
Redox Potential ◽  
Function Theory ◽  
Density Function Theory ◽  
Time Dependent ◽  
Photoinduced Change ◽  
Uv Absorbance ◽  
Td Dft ◽  
And Shifts ◽  
Dependent Density

An alkynyl-coupled diferrocenylpropane and azobenzene derivative has been synthesized. Photoinduced change of UV-absorbance and shifts of redox potential of synthesized compound were elucidated by time-dependent density function theory (TD-DFT) calculations, indicating that isomerization of trans to cis configuration occurs by UV irradiation.

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

Excited states of analogue models of M-bacteriochlorophylls (M = Mg, Zn) in the photosynthetic reaction center: a time-dependent density functional theory study

2002 ◽  
Vol 06 (10) ◽  
pp. 617-625 ◽  
Author(s):  
Yoichi Yamaguchi
Keyword(s):  
Electron Transfer ◽  
Excited States ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Excited Electron ◽  
Time Dependent ◽  
Analogue Model ◽  
Functional Theory ◽  
Special Pair ◽  
Dependent Density

Using time-dependent density functional theory (TDDFT), the excited states of the analogue model Mg -bacteriochlorophyll b - imidazole ( BChl -Im) dimer (P) for a special pair in the photosynthetic reaction center (RC) of Rhodopseudomonas (Rps.) viridis were examined. The calculated low-lying excited states and optimal geometries are in good agreement with experimental data. The order of the lowest unoccupied molecular orbital (LUMO) energies of P, the monomeric "accessory" BChl -Im (B), and bacteriopheophytin b ( H ) indicates the possibility of the light-induced electron transfer from P to H via B. The Im ligand of B destabilizes Goutermann's four-orbitals of BChl by 0.3-0.4 eV. With no energetic difference in the LUMOs between H and BChl , the Im ligands of P and B play an important role in providing a greater energetic gradient to the LUMOs along with the pathway for the excited-electron transfer in RC, resulting in the reduced reverse electron transfer from H to P (via B). Thus it is expected that the asymmetric Mg -Im interactions will directly affect the pathway of the excited-electron transfer. Using the deformed heterodimer (P') formed by the BChl halves with and without Im as the primary donor model, its cation radical P'+ was calculated as to whether the experimental asymmetric spin-density distribution can reproduce. The excited states of the analogue model Zn - BChl -Im dimer for a special pair in RC of the recently discovered Acidiphilium rubrum were also examined for a comparison with P.

scholarly journals Synthesis and Characterisation of Copper(II) Complexes with Tridentate NNO Functionalized Ligand: Density Function Theory Study, DNA Binding Mechanism, Optical Properties, and Biological Application

2014 ◽  
Vol 2014 ◽  
pp. 1-13 ◽  
Author(s):  
Madhumita Hazra ◽  
Tanushree Dolai ◽  
Akhil Pandey ◽  
Subrata Kumar Dey ◽  
Animesh Patra
Keyword(s):  
Density Function ◽  
Antimicrobial Agents ◽  
Function Theory ◽  
Free Ligand ◽  
Fluorescence Emission ◽  
Building Blocks ◽  
Density Function Theory ◽  
Calf Thymus Dna ◽  
Spectroscopic Techniques ◽  
Calf Thymus

The photo physical properties of two mononuclear pentacoordinated copper(II) complexes formulated as [Cu(L)(Cl)(H2O)] (1) and [Cu(L)(Br)(H2O)] (2)HL = (1-[(3-methyl-pyridine-2-ylimino)-methyl]-naphthalen-2-ol) were synthesized and characterized by elemental, physicochemical, and spectroscopic methods. The density function theory calculations are used to investigate the electronic structures and the electronic properties of ligand and complex. The interactions of copper(II) complexes towards calf thymus DNA were examined with the help of absorption, viscosity, and fluorescence spectroscopic techniques at pH 7.40. All spectroscopy's result indicates that complexes show good binding activity to calf thymus DNA through groove binding. The optical absorption and fluorescence emission properties of microwires were characterized by fluorescence microscope. From a spectroscopic viewpoint, all compounds strongly emit green light in the solid state. The microscopy investigation suggested that microwires exhibited optical waveguide behaviour which are applicable as fluorescent nanomaterials and can be used as building blocks for miniaturized photonic devices. Antibacterial study reveals that complexes are better antimicrobial agents than free Schiff base due to bacterial cell penetration by chelation. Moreover, the antioxidant study of the ligand and complexes is evaluated by using 1,1-diphenyl-2-picrylhydrazyl (DPPH) free-radical assays, which demonstrate that the complexes are of higher antioxidant activity than free ligand.

Analysis of Ring-Opening Reaction between Bisphenol A and Epichlorohydrin by the Method of Quantum Chemical Calculating

2011 ◽  
Vol 221 ◽  
pp. 180-183 ◽  
Author(s):  
Jian Li ◽  
Xun Zhang Yu ◽  
Kai Zhang
Keyword(s):  
Bisphenol A ◽  
Density Function ◽  
Quantum Chemical ◽  
Ring Opening ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Ring Opening Reaction ◽  
Calculation Results ◽  
Opening Process

The ring-opening reaction between bisphenol A and epichlorohydrin was calculated by Gaussian03. The Density Function Theory (DFT) method were employed to study the geometry structures of bisphenol A and epichlorohydrin and the product was obtained on the base of B3LYP/6-31G+ model in this paper. The transitional states (Ts1, Ts2) during the ring-opening process were found by TS method and the energy changing of the system was proved by IRC calculation. Results showed that the energy reduced by 64.37726kJ/mol during the ring-opening process. The product was confirmed to be thermodynamically stable.

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