Accurate theoretical method for homolytic cleavage of CSn bond: A benchmark approach
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.08.003
Abstract: Abstract Stille coupling is a well-known cross coupling reaction, where the rate determination step is the dissociation of carbon stannous (C Sn) bond. The organotin compounds are also used as precursors in the manufacturing of… read more here.
Keywords: theoretical method; bond; accurate theoretical; organotin compounds ... See more keywords
Highly accurate theoretical study on spectroscopic properties of SH including spin–orbit coupling
Sign Up to like & getrecommendations! Published in 2021 at "Chinese Physics B"
DOI: 10.1088/1674-1056/ac003f
Abstract: The multi-reference configuration interaction method plus Davidson correction (MRCI+Q) are adopted to study the low-lying states of SH with consideration of scalar relativistic effect, core-valence (CV) electron correlation, and spin–orbit coupling (SOC) effect. The SOC… read more here.
Keywords: accurate theoretical; study; highly accurate; orbit coupling ... See more keywords