Energetic Effects in Methyl- and Methoxy-Substituted Indanones: A Synergistic Experimental and Computational Study

This experimental and computational study on the energetic properties of 2-methyl-, 3-methyl-, 4-methoxy- 5-methoxy-indanones has been carried out using mostly calorimetric techniques a suitable approach. The combustion sublimation/vaporization enthalpies were determined via calorimetry Calvet microcalorimetry, respectively, allowing for calculation standard molar formation in gaseous phase. enthalpy sublimation 5-methoxy-indanone was also derived Knudsen effusion. Additionally, gas-phase these compounds from high-level ab initio calculations at G3(MP2)//B3LYP level theory. results obtained experimentally through approach are good agreement. Thus, 2-methylcyclopentanone estimated with this Moreover, effects associated presence methyl methoxy group indanone core analyzed, values reported work. contributes to decrease formation, about 153 kJ·mol−1, whereas case group, corresponding value is c.a. 35 kJ·mol−1. Finally, quantitative analysis delocalization electron density methyl-indanones performed, NBO B3LYP/6-311+G(2df,2p) wave function.