To find the internal energy change (ΔE°) for the combustion of solid benzoic acid, we can use the relationship between the change in enthalpy (ΔH°) and the change in internal energy (ΔE°). The equation we will use is:
having a 14 amu increase on the molecular ion peak of anthranilic acid, confirming successful esterification. The MeO radical and CO were lost successively, supporting a logical fragmentation pattern. The rearranged fragment (β-keto acid) generated via the MeOH removal from [M+•] is attributed...
The hydrogen bonds properties of 2,6-difluorobenzamide, 5-hydroxyquinoline and 4-hydroxybenzoic acid were investigated by Car–Parrinello and path integral molecular dynamics (CPMD and PIMD), respectively. The computations were carried out in vacuo and in the crystalline phase. The studied complexes ...