Author: eletronicospopular

Combined Raman and 51V NMR spectroscopic study of Vanadium(V) oligomerization in aqueous alkaline solutions. Abstract The Raman spectra of aqueous vanadium (V) solutions at different pH values, ranging from 13.1 to 7.0, are presented. The dominant bands in the range 700–1100 cm−1 are assigned to the VO symmetrical stretching of the different oligomers, using additional…

CF3 torsional potentials in 2-aminobenzotrifluoride in the S0 and S1 electronic states from fluorescence spectra in a supersonic jet Abstract Both fluorescence excitation and dispersed fluorescence spectra of 2-aminobenzotrifluoride in a supersonic jet show quite extensive vibrational structure due to the CF3-torsional motion in the S1 and S0 electronic states, respectively. This structure has been…

Raman spectroscopic study of the conformational equilibrium of liquid 3-fluorostyrene. Abstract The Raman spectra of liquid 3-fluorostyrene show pairs of bands whose temperature-dependent intensities clearly suggest the occurrence of a conformational equilibrium. From these bands, assigned to cis and trans conformers, a trans–cis energy difference of 0.70 ± 0.20 kJ mol−1 was obtained for the…

The molecular structure of 1,3-butadien-1-ol and 1,3-butadien-2-ol: An ab initio SCF-MO study Abstract Ab initio SCF-MO calculations at the 3-21G level with full geometry optimization were performed for the three isomers of 1,3-butadienol. Improved energy estimates were obtained with single-point calculations at the 6-31G∗ and MP2/6-31G∗ levels of theory. The critical points for rotation about…

The relative stability of cis and trans conformers of 2- and 3-fluorostyrene: an ab initio SCF-MO study. Abstract Ab initio SCF-MO calculations, mainly at the 6-31G F* level with 3-21G F* fully optimized geometries, were performed for 2- and 3-fluorostyrene in different comformations. Structures and conformational preferences of these molecules are compared with available data…