Benson group additivity values of phosphines and phosphine oxides: Fast and accurate computational thermochemistry of organophosphorus species
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25740
Abstract: Composite quantum chemical methods W1X‐1 and CBS‐QB3 are used to calculate the gas phase standard enthalpy of formation, entropy, and heat capacity of 38 phosphines and phosphine oxides for which reliable experimental thermochemical information is… read more here.
Keywords: benson group; fast accurate; group additivity; phosphine oxides ... See more keywords
Computational thermochemistry: extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt02659g
Abstract: High-level computational data for standard gas phase enthalpies of formation, entropies, and heat capacities are reported for 116 compounds of boron. A comparison of the results with extant experimental and computational benchmark values reveals important… read more here.
Keywords: group; group additivity; benson group; organoboron compounds ... See more keywords