Accurate and reliable thermochemistry by data analysis of complex thermochemical networks using Active Thermochemical Tables: the case of glycine thermochemistry

Abstract

Active Thermochemical Tables (ATcT) were successfully used to resolve the existing inconsistencies related to the thermochemistry of glycine, based on statistically analyzing and solving a thermochemical network that includes >3350 chemical species interconnected by nearly 35 000 thermochemically-relevant determinations from experiment and high-level theory. The current ATcT results for the 298.15 K enthalpies of formation are −394.70 ± 0.55 kJ mol⁻¹ for gas phase glycine, −528.37 ± 0.20 kJ mol⁻¹ for solid α-glycine, −528.05 ± 0.22 kJ mol⁻¹ for β-glycine, −528.64 ± 0.23 kJ mol⁻¹ for γ-glycine, −514.22 ± 0.20 kJ mol⁻¹ for aqueous undissociated glycine, and −470.09 ± 0.20 kJ mol⁻¹ for fully dissociated aqueous glycine at infinite dilution. In addition, a new set of thermophysical properties of gas phase glycine was obtained from a fully corrected nonrigid rotor anharmonic oscillator (NRRAO) partition function, which includes all conformers. Corresponding sets of thermophysical properties of α-, β-, and γ-glycine are also presented.