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Spectroscopic behavior of loratadine and desloratadine in different aqueous media conditions studied by means of TD-DFT calculations
(Elsevier, 2013-06)
In this study, we explained the influence of the stepwise protonation of two antihistaminic drugs on their experimental absorption spectra. We demonstrated the capability of the TD-CAM-B3LYP method, combined with a ...
Study of relative stability of tautomeric forms of phenylbutazone and calculation of UV-Vis and ECD spectra
(Brazilian Chemical Soc, 2016-01-01)
In this work, a theoretical study was carried out to investigate the electronic structures of the deprotonated form of phenylbutazone. Considering a relaxed PES scan from three selected dihedral angles (delta(1), delta(2), ...
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 ...
Quantum chemistry simulation of the electronic properties in [Au(NH3)(2)]NO3 and [Au(NCH)(2)][AuCl4] extended unsupported complexes
(Taylor & Francis, 2020)
The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular ...
TD-DFT Analysis of the Dissymmetry Factor in Camphor
(Soc Brasileira Quimica, 2020-03-01)
The fact that the dissymmetry factor (g-factor) of camphor is large has been known for decades, and the interpretation of the observed data has also been known for a long time. However, due to the ability of quantum chemical ...
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 ...