Altarawneh, Ibrahem; Altarawneh, Mohammednoor; Rawadieh, Saleh published the artcile< Theoretical study on thermochemical parameters and IR spectra of chlorinated isomers of nitrobenzene>, HPLC of Formula: 112-63-0, the main research area is theor thermochem parameter IR spectra nitrobenzene chlorinated isomer.
Thermochem. and geometrical parameters and internal rotation barriers of all chlorinated nitrobenzene isomers were calculated with the G3MP2B3 composite method. Standard entropies, standard Gibbs free energies of formation, standard enthalpies of formation, and heat capacities were calculated and compared with their corresponding available exptl. data. Our calculated enthalpy values agree well with the corresponding exptl. data. The temperature dependence of entropy and heat capacity has been analyzed. All isomers with ortho-chlorine substituents were found to be less stable than other corresponding isomers. Rotational barriers and distortions of the benzene rings were incorporated in the calculations of values for entropy and heat capacity. The IR spectra were calculated and found to be in reasonable agreement with the exptl. spectra.
Canadian Journal of Chemistry published new progress about Bond angle. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, HPLC of Formula: 112-63-0.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics