Articles

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…

Stable and less stable conformers of fluorobutadienes: an ab initio SCF MO study. Abstract Ab initio SCF-MO calculations at the 3–21G F* level with full geometry optimization were performed for cis-1-, trans-1- and 2-fluoro-1, 3-butadiene.The critical points for the rotation around the central CC bond are located and discussed. Trans-1-fluoro-butadiene has a stable gauche from…