Estimation of Δ_fof nitro derivatives of benzene and toluene using AM1 and DSC

Abstract

Abstract The AM1 molecular orbital method and reduced pressure differential scanning calorimetry(RP-DSC) were applied to nitro derivatives of benzene and toluene for estimating Δf(1) and Δf(c). The heats of phase change were determined by RP-DSC with moderate accuracy and the combination of the heats and Δf(g) estimated by AM1 gave Δf in condensed phases which are similar to those found in literatures.