XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study

2015 ◽  
Vol 17 (3) ◽  
pp. 2001-2011 ◽  
Author(s):  
Marco Vittorio Nardi ◽  
Roberto Verucchi ◽  
Luca Pasquali ◽  
Angelo Giglia ◽  
Giovanna Fronzoni ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Oscillator Strength ◽  
Theoretical Study ◽  
Excitation Energies ◽  
Porphyrin Macrocycle ◽  
Td Dft

NEXAFS outcomes and TD-DFT calculations pertaining to H2TPP and H2TPP(F) demonstrate the electronic inertness of b1u porphyrin macrocycle 1s → π* excitations. In fact, corresponding excitation energies, but not their oscillator strength values, are substantially unaffected upon fluorination of Ph rings.

Electronic structure of CuTPP and CuTPP(F) complexes: a combined experimental and theoretical study II

2016 ◽  
Vol 18 (36) ◽  
pp. 24890-24904 ◽  
Author(s):  
Giulia Mangione ◽  
Mauro Sambi ◽  
Silvia Carlotto ◽  
Andrea Vittadini ◽  
Giovanni Ligorio ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Theoretical Study ◽  
Thick Films ◽  
Nexafs Spectroscopy ◽  
Td Dft

CuTPP and CuTPP(F) thick films deposited on Au(111) have been studied by coupling NEXAFS spectroscopy at the C/N/FK-edges and CuL2,3-edges and spin-unrestricted TD-DFT calculations.

scholarly journals Photophysical Properties and Electronic Structure of Symmetrical Curcumin Analogues and Their BF2 Complexes, Including a Phenothiazine Substituted Derivative

Symmetry ◽  
2021 ◽  
Vol 13 (12) ◽  
pp. 2299
Author(s):  
Emese Gál ◽  
Levente Csaba Nagy
Keyword(s):  
Theoretical Study ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Molecular Structures ◽  
Excitation Energies ◽  
Dft Methods ◽  
Conjugated Systems ◽  
Vertical Excitation ◽  
Td Dft ◽  
The One

Symmetrically substituted curcumin analogue compounds possess electron donor moieties at both ends of the conjugated systems; their difluoroboron complexes were synthesized, and their structures were fully characterized. A novel compound with enhanced photophysical properties bearing phenothiazine moieties is reported. The introduction of BF2 into the molecular structures resulted in bathochromic shifts both in the absorption and emission spectra, indicating that the π-conjugation was more extended than the one in the initial compounds. The solvatochromic effects were studied, which in case of the phenothiazinyl-curcumin BF2 complex was the most notable. Theoretical study of the investigated compounds was carried out using DFT and TD-DFT methods to evaluate the ground state geometries and vertical excitation energies.

Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations

2012 ◽  
Vol 19 (5) ◽  
pp. 2015-2026 ◽  
Author(s):  
Maria Eugenia Castro ◽  
M. Judith Percino ◽  
Victor M. Chapela ◽  
Guillermo Soriano-Moro ◽  
Margarita Ceron ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Absorption Spectra ◽  
Theoretical Study ◽  
Td Dft

scholarly journals Comparative Theoretical Study of Stability, Lypophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs: Ibuprofen, Ketoprofen and Flurbiprofen

2020 ◽  
pp. 51-60
Author(s):  
Assoma Amon Benjamine ◽  
Atse Adepo Jacques ◽  
Kone Soleymane ◽  
Bamba El Hadji Sawaliho
Keyword(s):  
Dft Calculations ◽  
Physicochemical Properties ◽  
Theoretical Study ◽  
Dipole Moments ◽  
Spectroscopic Properties ◽  
Dft Methods ◽  
Gibbs Energies ◽  
Td Dft ◽  
Inflammatory Drugs ◽  
Homo Lumo

A comparative theoretical study of some physicochemical properties of R and S enantiomers of ibuprofen, ketoprofen and flurbiprofen is undertaken in order to understand their reactivity. To do this, DFT and TD-DFT methods at the B3LYP/6-311G(d,p) level theory are used. The partition coefficient determined is 3.72 for ibuprofen, 2.81 for ketoprofen and 4.12. for flurbiprofen. That means that these NSAIDs are characterized by a high lipophilicity. The calculated Gibbs energies show that the R enantiomer is the most stable in the case of ibuprofen and the S enantiomer in the case of ketoprofen and flurbiprofen. The study of acidity shows that S enantiomer of ibuprofen and R enantiomers of ketoprofen and flurbiprofen are the most acidic enantiomers. TD-DFT calculations show that, the absorption maxima (λmax) of ibuprofen and flurbiprofen correspond to the HOMO→LUMO transition. For ketoprofen, these are associated with the transition HOMO→LUMO+1. These results elucidate the reactivity of the investigated NSAIDs and could help to establish a classification their efficacy.

scholarly journals Theoretical investigations on the structure–property relationships of Au13and AuxM13−xnanoclusters

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51538-51545 ◽  
Author(s):  
Ying Lv ◽  
Xi Kang ◽  
Sha Yang ◽  
Tao Chen ◽  
Ao Liu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Theoretical Investigations ◽  
Td Dft

The effect of ligands and dopants on AuxM13−xNCs was studied by DFT and TD-DFT calculations.

Exploring of Indole Derivatives for ESIPT Emission: A New ESIPT-based Fluorescence Skeleton and TD-DFT Calculations

2021 ◽  
pp. 113487
Author(s):  
Serdal Kaya ◽  
Hatice Gülten Aydın ◽  
Selbi Keskin ◽  
Zeynep Ekmekci ◽  
Nurettin Menges
Keyword(s):  
Dft Calculations ◽  
Indole Derivatives ◽  
Td Dft
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