Author: eletronicospopular

ECP-ab initio calculations on main group heptoxides and large silicate systems Abstract The ab initio molecular structures for several main group heptoxides are calculated using effective core potentials at the HF and DFT (B3LYP) levels. Particular attention is given to the X–O–X bond angle, as this structural parameter is a key feature for the study…

C-H…O bonded dimers in liquid 4-methoxybenzaldehyde: A study by NMR, Raman spectroscopy, and ab initio calculations. Abstract To further investigate the formation of C−H···O bonded dimers in liquid 4-methoxybenzaldehyde (4MeOB), previously suggested by Raman observations, 1H and 17O NMR chemical shift studies have been carried out for solutions of 4MeOB in CCl4. In addition, Raman…

Ab initio calculations on some transition metal heptoxides by using effective core potentials Abstract The ab initio molecular structures and vibrational frequencies for several transition metal heptoxides X2O7n− (n=0, 2, 4) were calculated using effective core potentials at the HF and DFT (B3LYP) levels. The relative merits of different valence basis set arrangements were tested…

Conformational equilibria for 5-Fluoro, 5-Chloro and 5-Bromo-trans-1,3-pentadiene: the effect of the halogen substituent Abstract The results of ab initio SCF MO calculations at the Hartree–Fock (3–21G and 6–31G*) and DFT levels (B3LYP/6–31G*, B3LYP/6–311+G**) for 5-fluoro- (5FP), 5-chloro- (5ClP) and 5-bromo-trans -penta-1,3-diene (5BrP) molecules and vibrational spectra (Raman and FTIR) of the corresponding liquid phases are…

H/D and D/H exchange rates in alpha-cyclodextrin and alpha-cyclodextrin inclusion compounds: A Raman spectroscopic study. Abstract The H/D and D/H exchange rates of hydroxy groups in crystalline α-cyclodextrin (CD) exposed to H 2 O and D 2 O vapour, respectively, have been studied by monitoring the relative integrated Raman intensities of the O–H and O–D…