期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 126, 期 10, 页码 1729-1742出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.1c09980
关键词
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资金
- Academy of Finland [324680]
- Academy of Finland (AKA) [324680, 324680] Funding Source: Academy of Finland (AKA)
In this study, a high-level composite quantum chemical method was used to calculate the properties of organosilicon compounds. The results provide a new benchmark and assessment of experimental data, enabling the identification of trends and outliers.
A high-level composite quantum chemical method, W1X-1, is used herein to calculate the gas-phase standard enthalpy of formation, entropy, and heat capacity of 159 organosilicon compounds. The results set a new benchmark in the field that allows, for the first time, an in-depth assessment of existing experimental data on standard enthalpies of formation, enabling the identification of important trends and possible outliers. The calculated thermochemical data are used to determine Benson group additivity contributions for 60 Benson groups and group pairs involving silicon. These values allow fast and accurate estimation of thermochemical parameters of organosilicon compounds of varying complexity, and the data acquired are used to assess the reliability of experimental work of Voronkov et al. that has been repeatedly criticized by Becerra and Walsh. Recent results from other computational investigations in the field are also carefully discussed through the prism of reported advancements.
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