Mama Nsangou

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In the framework of our investigations on the analysis of vibrational spectra of amino acids (AAs) in hydrated media, Raman scattering and Fourier transform infrared (FT-IR) attenuated transmission reflectance (ATR) spectra of three alpha-amino acids with hydrophobic hydrocarbon side chains, i.e., alanine, valine, and isoleucine, were measured in H2O and(More)
H-atom transfer from caffeic acid phenethyl ester (CAPE), MBC (3-methyl-2-butenyl caffeate), BC (benzoic caffeate), P3HC (phenethyl-3-hydroxycinnamate), and P4HC (phenethyl-4-hydroxycinnamate) to the selected free radicals (·)HO2 and (·)O2(-) was studied. Such a transfer can proceed in three different ways: concerted proton-coupled electron transfer(More)
The effect of hexahydrated monovalent and divalent cations on the geometrical and vibrational features of dimethyl phosphate, dimethyl phosphorothioate and dimethyl phosphorodithioate anions (simple suitable model compounds representing the anionic moieties of natural and some modified nucleic acids) was studied. For this purpose, density functional theory(More)
Proton transfer is ubiquitous in various physical/chemical processes, and the accurate determination of the thermodynamic parameters of the proton in the gas phase is useful for understanding and describing such reactions. However, the thermodynamic parameters of such a proton are usually determined by assuming the proton as a classical particle whatever(More)
In this paper we report an experimental study of the time-resolved response of the molecule 1,4-diazabicyclo[2.2.2]octane (DABCO) to 266.3 nm electronic excitation of the S(1) state with a femtosecond laser. Rotational decoherence and vibrational oscillation within the S(1) state are observed. We performed state-of-the-art ab initio calculations on the(More)
Excitation-emission matrix fluorescence (EEMF) coupled to chemometrics was used to explore essential oils (EOs). The spectrofluorometer was designed with basic and inexpensive materials and was accompanied by appropriate tools for data pre-treatment. Excitation wavelengths varied between 320 nm and 600 nm while emission wavelengths were from 340 nm to 700(More)
DFT methods including B3LYP, B3PW91 and M05-2x associated to 6-31+G(d,p) were used for the structural and antioxidant potency studies of phenylethyl-3,4-dihydroxy-hydrocinnamate (PDH). Solvents were employed according to their protric and aprotic character. So, calculated structures agree with the experimental data. O4H4 is propitious to scavenge radicals(More)
The accurate evaluation of pKa's, or solvation energies of the proton in methanol at a given temperature is subject to the determination of the most favored structures of various isomers of protonated (H(+)(MeOH)n) and neutral ((MeOH)n) methanol clusters in the gas phase and in methanol at that temperature. Solvation energies of the proton in a given(More)
A comprehensive description of the energetic, conformational, and vibrational features of the two amino acids (AAs) with polar side chains, i.e., serine and threonine, in aqueous environment, is provided. To adequately analyze the side chain conformational flexibility of these amino acids, we resorted to quantum mechanical calculations with the use of(More)
Calculations were done by applying the B3LYP/6-31++G(d) method on the zwitterionic L-diglycine and L-dialanine to study the solvent effects on their structures and vibrational features. Three models of solvation (implicit, explicit, and explicit in implicit) were used and the subsequent resulting values compared. Even though both dipeptides surrounded by 12(More)