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In search for an optimal methodology to calculate the valence electron affinities of temporary anions
(Royal Society of Chemistry, 2009-08)
Recently, we have proposed an approach for finding the valence anion ground state, based on the stabilization exerted by a polar solvent; the methodology used standard DFT methods and relatively inexpensive basis sets and ...
TD-DFT calculations of UV absorption bands and their intensities in the spectra of some tetrahydroquinolines
(Royal Society of Chemistry, 2015-03-04)
A detailed analysis of the MOs involved in electronic transitions in UV spectra as well as a conformational study of 1-benzenesulfonyl-1,2,3,4-tetrahydroquinoline (BSTHQs) derivatives have been carried out using the TD-DFT ...
Characterization of charge transfer mechanisms in the molecular capacitor β-DiCC[Ni(dmit)2] using TD-DFT methods
(Computational and Theoretical Chemistry, 2018)
Fluorescence Quantum Yields in Complex Environments from QM-MM TDDFT Simulations: The Case of Indole in Different Solvents
(American Chemical Society, 2020-11)
Fluorescence is commonly exploited to probe microscopic properties. An important example is tryptophan in protein environments, where variations in fluorescence quantum yield, and in absorption and emission maxima, are ...
Solvent effect on the solubility and absorption spectra of meloxicam: experimental and theoretical calculations
(Taylor & Francis Ltd, 2020-05)
The solubility and absorption spectra of meloxicam (MLX) in 18 pure solvents were determined. In addition, molecular modelling calculations were performed. MLX presents the lowest solubility in water and the highest in ...
Photochemical properties of a Re(I) polymer containing dppz in its structure. An interplay between dark and bright states of dppz
(Elsevier Science Sa, 2018-02)
A new polymer, P4VP-Re(dppz), based on the poly-4-vinylpyridine structure containing Re(CO)3(dppz)+ pendants was synthesized. Multiple morphologies of P4VP-Re(dppz), such as vesicles, spherical nanoaggregates, large vesicle ...
Spectroscopic study of solvent effects on the electronic absorption spectra of flavone and 7-hydroxyflavone in neat and binary solvent mixtures
(Molecular Diversity Preservation International, 2011-12-05)
The solvatochromic characteristics of flavone and 7-hydroxyflavone were investigated in neat and binary solvent mixtures. The spectral shifts of these solutes were correlated with the Kamlet and Taft parameters (α, β and ...
Ab-initio and DFT calculationd on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(dimethylamino) benzaldehyde
(Pergamon-Elsevier Science Ltd, 2015-01)
The experimental and theoretical study on the molecular structure and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde (DMABA) is presented. The IR and Raman spectra were recorded in solid state. Optimized ...
Theoretical Study of a New Diarylic Ligand for M2+ Cations Detection
(MDPI, 2019-04)
A novel diarylic ligand developed as chemosensor for the detection of M2+ was studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Geometries of the free-ligand and M2+-ligand complex were optimized ...