Vibrational spectra of cyclohexanecarboxaldehyde are calculated with density functional
theory using the B3LYP functional together with a 6-311++ G** basis set and presented. The …

A method is proposed and tested in which vibrational sum frequency generation (SFG)
spectra are assigned to vibrational modes in cyclic hydrocarbon species at transparent …

The study of the structure and conformational dynamics of cyclobutanecarboxaldehyde
molecule in the ground electronic state was carried out by various quantum chemical …

A detailed conformational analysis of 2-methoxypropanal including solvent effects and
electron correlation is reported. It is found that the conformer distribution is substantially …

A detailed quantum mechanical study of aldehydes and ketones has been carried out at the
HF/6-31G* level. Computed relative conformational energies, rotational barriers, and …

We have studied vibrational infrared (IR) and Raman spectra of several organic ring
compounds. These include first cyclobutanecarboxaldehyde (CBA) and …

The conformational equilibrium and structure of cyclohexanecarboxaldehyde and
cyclohexanecarboxylic acid fluoride and chloride were investigated by ab initio calculations …

The ring puckering in the four-membered 3-chloro-1, 3-thiaphosphetane 3-oxide, its 3-
sulfide derivative and 1, 3-dithietane 1, 1-dioxide hetero rings were investigated by DFT and …

The conformational stability of 4-cyclopentenecarboxaldehyde was investigated by ab initio
calculations with the 6-311G* basis set. The calculations were carried out at restricted …

The effect of the inclusion of solvation effects and electron correlation on the calculation of
energies and rotational barriers in 2, 3-butadienal and 2, 3-butadienoyl fluoride and chloride …