A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
High-Level Ab Initio Predictions of Thermochemical Properties of Organosilicon Species : Critical Evaluation of Experimental Data and a Reliable Benchmark Database for Extending Group Additivity Approaches (2022)

Vuori, H. T., Rautiainen, J. M., Kolehmainen, E. T., & Tuononen, H. M. (2022). High-Level Ab Initio Predictions of Thermochemical Properties of Organosilicon Species : Critical Evaluation of Experimental Data and a Reliable Benchmark Database for Extending Group Additivity Approaches. Journal of Physical Chemistry Part A, 126(10), 1729-1742. https://doi.org/10.1021/acs.jpca.1c09980

JYU-tekijät tai -toimittajat

Vuori, Hannu
Rautiainen, Mikko
Kolehmainen, Erkki
Tuononen, Heikki

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Vuori, Hannu T.; Rautiainen, J. Mikko; Kolehmainen, Erkki T.; Tuononen, Heikki M.

Lehti tai sarja: Journal of Physical Chemistry Part A

ISSN: 1089-5639

eISSN: 1520-5215

Julkaisuvuosi: 2022

Ilmestymispäivä: 07.03.2022

Volyymi: 126

Lehden numero: 10

Artikkelin sivunumerot: 1729-1742

Kustantaja: American Chemical Society (ACS)

Julkaisumaa: Yhdysvallat (USA)

Julkaisun kieli: englanti

DOI: https://doi.org/10.1021/acs.jpca.1c09980

Julkaisun avoin saatavuus: Avoimesti saatavilla

Julkaisukanavan avoin saatavuus: Osittain avoin julkaisukanava

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/80227

Lisätietoja: Addition/Correction to “High-Level Ab Initio Predictions of Thermochemical Properties of Organosilicon Species: Critical Evaluation of Experimental Data and a Reliable Benchmark Database for Extending Group Additivity Approaches”. doi: 10.1021/acs.jpca.2c05236 ; https://doi.org/10.1021/acs.jpca.2c05236

Tiivistelmä

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.

YSO-asiasanat: organometalliyhdisteet; pii; lämpökemia; kvanttikemia

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