Cargando…

Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study

The structural, electronic and optical properties of transition metal doped porphyrin (TM@P; TM = Mn, Co, Fe, Cu, Ni, Zn) as well as the effect of CO adsorption on TM@P properties have been investigated using the density functional theory (DFT). The presented results include adsorption energies, bon...

Descripción completa

Detalles Bibliográficos
Autores principales:	Ammar, H.Y., Badran, H.M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6812226/ https://www.ncbi.nlm.nih.gov/pubmed/31667395 http://dx.doi.org/10.1016/j.heliyon.2019.e02545

Ejemplares similares

DFT/TD-DFT study of electronic and phosphorescent properties in cycloplatinated complexes: implications for OLEDs
por: Moradpour, Batool, et al.
Publicado: (2022)

DFT and TD-DFT investigation of calix[4]arene interactions with TFSI(−) ion
por: Gassoumi, B., et al.
Publicado: (2019)

Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols
por: Lebel, Marine, et al.
Publicado: (2022)

Investigating the potential of organic semiconductor materials by DFT and TD-DFT calculations on aNDTs
por: Jothi, B., et al.
Publicado: (2023)

TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers
por: Alkan, Fahri, et al.
Publicado: (2018)

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells
por: Bourass, Mohamed, et al.
Publicado: (2016)

A DFT/TD-DFT Study on the ESIPT-Type Flavonoid Derivatives with High Emission Intensity
por: Yu, Xiangrui, et al.
Publicado: (2022)

Exploration of DFT and TD-DFT computation to investigate the interaction between paracetamol and lithium or its compounds
por: Singh, Madhur Babu, et al.
Publicado: (2023)

DFT-Based Study for the Enhancement of CO(2) Adsorption on Metal-Doped Nitrogen-Enriched Polytriazines
por: Ngo, Hieu Minh, et al.
Publicado: (2023)

DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles
por: Muniz-Miranda, Francesco, et al.
Publicado: (2022)

Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study
por: Kang, Guo-Jun, et al.
Publicado: (2016)

A TD-DFT Study on the Photo-Physicochemical Properties of Chrysophanol from Rheum
por: Zhao, Xue, et al.
Publicado: (2009)

TD-DFT insight into photodissociation of the Co-C bond in coenzyme B(12)
por: Liu, Hui, et al.
Publicado: (2014)

Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies
por: El-Shishtawy, Reda M., et al.
Publicado: (2016)

Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum
por: Tenorio, Bruno Nunes Cabral, et al.
Publicado: (2022)

Theoretical design of low bandgap donor–acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study
por: Vuai, Said A.H., et al.
Publicado: (2021)

Amphiphilic Porphyrin Aggregates: A DFT Investigation
por: Sabuzi, Federica, et al.
Publicado: (2019)

Excited-State Dynamics Leading Either to Triplet Formation or Coordinative Expansion following Photolysis of Cu(II)-Porphyrins: A DFT, TD-DFT, Luminescence and Femtosecond Time-Resolved Absorbance Study
por: McGarry, Ross J., et al.
Publicado: (2023)

Hydrazone-based Materials; DFT, TD-DFT, NBO Analysis, Fukui Function, MESP Analysis, and Solar Cell Applications
por: Sakr, Mahmoud A. S., et al.
Publicado: (2022)

CO(2) Adsorption over 3d Transition-Metal Nanoclusters Supported on Pyridinic N(3)-Doped Graphene: A DFT Investigation
por: Montejo-Alvaro, Fernando, et al.
Publicado: (2022)

Iron(II) Complexes with Porphyrin and Tetrabenzoporphyrin: CASSCF/MCQDPT2 Study of the Electronic Structures and UV–Vis Spectra by sTD-DFT
por: Eroshin, Alexey V., et al.
Publicado: (2023)

DFT/TD-DFT Framework of Mixed-Metal Complexes with Symmetrical and Unsymmetrical Bridging Ligands—Step-By-Step Investigations: Mononuclear, Dinuclear Homometallic, and Heterometallic for Optoelectronic Applications
por: Zych, Dawid
Publicado: (2021)

DFT and TD-DFT studies for optoelectronic properties of coumarin based donor-π-acceptor (D-π-A) dyes: applications in dye-sensitized solar cells (DSSCS)
por: Vuai, Said A.H., et al.
Publicado: (2021)

Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations
por: Lyu, Ruiqi, et al.
Publicado: (2022)

Absorption wavelength (TD-DFT) and adsorption of metal chalcogen clusters with methyl nicotinate: Structural, electronic, IRI, SERS, pharmacological and antiviral studies (HIV and omicron)
por: R, Sravanthi, et al.
Publicado: (2023)

DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties
por: Maqsood, Nimra, et al.
Publicado: (2022)

DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO(3) (011) Surface
por: Li, Xiaochen, et al.
Publicado: (2019)

1,2,4-Triazine-based Materials: Spectroscopic Investigation, DFT, NBO, and TD-DFT Calculations as Well As Dye-sensitized Solar Cells Applications
por: Sakr, Mahmoud A. S., et al.
Publicado: (2022)

Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2
por: Jacquemin, Denis
Publicado: (2016)

Synthesis of some new distyrylbenzene derivatives using immobilized Pd on an NHC-functionalized MIL-101(Cr) catalyst: photophysical property evaluation, DFT and TD-DFT calculations
por: Niknam, Esmaeil, et al.
Publicado: (2021)

Electron spectroscopies of 3-hydroxyflavone and 7-hydroxyflavone in MCM-41 silica nanoparticles and in acetonitrile solutions. Experimental data and DFT/TD-DFT calculations
por: Landström, Anton, et al.
Publicado: (2020)

New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations
por: Azaid, Ahmed, et al.
Publicado: (2022)

Exploring Colorimetric Real-Time Sensing Behavior of a Newly Designed CT Complex toward Nitrobenzene and Co(2+): Spectrophotometric, DFT/TD-DFT, and Mechanistic Insights
por: Khan, Ishaat M., et al.
Publicado: (2019)

Spin Orbit Coupling in Orthogonal Charge Transfer States: (TD-)DFT of Pyrene—Dimethylaniline
por: Bissesar, Shivan, et al.
Publicado: (2022)

A TD-DFT-Based Study on the Attack of the OH· Radical on a Guanine Nucleotide
por: Santiago, João, et al.
Publicado: (2022)

Correction to Quantitative Vibrational Dynamics of the Metal Site in a Tin Porphyrin: An IR, NRVS, and DFT Study
por: Leu, Bogdan M., et al.
Publicado: (2014)

Combined experimental and TD-DFT/DMOl(3) investigations, optical properties, and photoluminescence behavior of a thiazolopyrimidine derivative
por: Abozeed, Amina A., et al.
Publicado: (2022)

TD-DFT calculations, dipole moments, and solvatochromic properties of 2-aminochromone-3-carboxaldehyde and its hydrazone derivatives
por: Adly, Omima M. I., et al.
Publicado: (2023)

Study the Adsorption of Letrozole Drug on the Silicon Doped Graphdiyne Monolayer: a DFT Investigation
por: Karbakhshzadeh, Ayda, et al.
Publicado: (2021)

Exo⇔Endo Isomerism, MEP/DFT, XRD/HSA-Interactions of 2,5-Dimethoxybenzaldehyde: Thermal, 1BNA-Docking, Optical, and TD-DFT Studies
por: Al-Zaqri, Nabil, et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_muet29a247s6o573ufgkef40t4