Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry

IF 4.3 3区材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC

ACS Applied Electronic Materials Pub Date : 2024-07-18 DOI:10.1039/d4fd00110a

Branko Ruscic, David H Bross

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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.

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通过使用主动热化学表对复杂热化学网络进行数据分析，实现准确可靠的热化学：甘氨酸热化学案例

主动热化学表（ATcT）基于对热化学网络的统计分析和求解，成功地解决了与甘氨酸热化学有关的现有不一致问题，该热化学网络包括 3350 个化学物种，由来自实验和高层理论的近 35,000 个热化学相关测定值相互连接。目前 ATcT 得出的 298.15 K 生成焓结果是：气相甘氨酸为 -394.70 ± 0.55 kJ mol-1，固态 α 甘氨酸为 -528.37 ± 0.20 kJ mol-1，β 甘氨酸为 -528.05 ± 0.22 kJ mol-1，α 甘氨酸为 -528.37 ± 0.20 kJ mol-1。64 ± 0.23 kJ mol-1，未离解甘氨酸水溶液为-514.22 ± 0.20 kJ mol-1，无限稀释时完全离解甘氨酸水溶液为-470.09 ± 0.20 kJ mol-1。此外，通过完全校正的非刚性转子非谐振荡器（NRRAO）分配函数，还获得了一组新的气相甘氨酸热物理性质，其中包括所有构象。此外，还介绍了 α-、β- 和 γ-甘氨酸的相应热物理性质。

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来源期刊

ACS Applied Electronic Materials Multiple-

CiteScore

7.20

自引率

4.30%

发文量

567