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.

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

Article information

Article type
Paper
Submitted
22 maí 2024
Accepted
17 júl. 2024
First published
18 júl. 2024

Faraday Discuss., 2024, Advance Article

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

B. Ruscic and D. H. Bross, Faraday Discuss., 2024, Advance Article , DOI: 10.1039/D4FD00110A

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