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Structural and vibrational study of 2-(2′-furyl)-1H-imidazole
The 2-(2′-furyl)-1H-imidazole (1) has been prepared and characterized using infrared, Raman, and multidimensional nuclear magnetic resonance spectroscopies. Two conformations of this species obtainedExpand
Insecticidal Properties of Annonaceous Acetogenins and Their Analogues. Interaction with Lipid Membranes
The destabilization that occurs in the membrane due to dehydration around the phosphate groups caused by interaction with ACGs and their synthetic analogues would account for ACGs’ insecticidal action. Expand
New coordination polymers based on 2-methylimidazole and transition metal nitroprusside containing building blocks: synthesis, structure and magnetic properties
Four coordination polymers obtained by the intercalation of 2-methylimidazole into transition metal nitroprussides T[Fe(CN)5NO] with T = Mn, Fe, Co and Ni were synthesized and characterized. TheExpand
Synthesis and vibrational analysis of N‐(2′‐Furyl)‐Imidazole
The N-(2′-furyl)-imidazole (1) has been prepared and characterized using infrared, Raman and multidimensional nuclear magnetic resonance spectroscopies. Theoretical calculations have been carried outExpand
The force constants in the isoelectronic series CF 3 SO 2 X (X=F, OH, NH 2 , CH 3 ): a study based on DFT calculations and experimental data
Abstract Density functional theory calculations at the B3LYP/6-31G(d,p) level of theory were performed on the members of the isoelectronic series CF 3 SO 2 X (X=F, OH, NH 2 , CH 3 ), in order toExpand
Hydration of inorganic phosphates in crystal lattices and in aqueous solution. An experimental and theoretical study.
The results presented here provide a first step toward the understanding of the phosphate group as a hydration sensor in lipid bilayers and good agreement between theoretical and available experimental results of harmonic vibration frequencies is found. Expand
Theoretical and experimental study of the vibrational spectra of 1,5-dimethylcytosine
The Raman spectra of the solid 1,5-dimethylcytosine and the FTIR spectra at room and low temperatures respectively have been registered. Quantum mechanical calculations of energies, geometries andExpand
Experimental and theoretical vibrational study of silyl trifluoromethanesulfonate, CF3SO2OSiH3.
The molecular geometry was optimized by means of density functional theory and Möller-Plesset second order perturbation theory methods, using different basis sets and presents a gauche conformation, similar to that adopted by methyl trifluoromethanesulfonate, which was determined experimentally a short time ago. Expand
Structural and vibrational study of 2‐(2′‐ furyl)‐4,5‐1H‐dihydroimidazole
In this study 2-(2′-furyl)-4,5-1H-dihydroimidazole (1) was prepared and then characterized by infrared, Raman, and multidimensional nuclear magnetic resonance (NMR) spectroscopies. The crystal andExpand
Gas-phase structure, rotational barrier, and vibrational properties of methyl methanethiosulfonate, CH3SO2SCH3: an experimental and computational study.
The molecular structure of methyl methanethiosulfonate, CH3SO2SCH3, has been determined in the gas phase from electron-diffraction data supplemented by ab initio (HF, MP2) and density functional theory (DFT) calculations and a natural bond orbital analysis showed that the lone pair --> sigma* hyperconjugative interactions favor the gauche conformation. Expand