Finding reliable methodology for optical rotation and correct predictions of (s)-methyloxirane and (1R,5R)-β-pinene.
Sign Up to like & getrecommendations! Published in 2022 at "Chirality"
DOI: 10.1002/chir.23479
Abstract: Theoretical calculations of optical rotation (OR), although important to predict absolute configurations (ACs) and corroborate experiments, require efficient methodology able to reproduce enantiomer specificity and real OR values. Also, troublesome molecules are recurring in the… read more here.
Keywords: pinene; alpha right; left alpha; methodology ... See more keywords
Studies on spectroscopic constants for H2PO and D2PO free radicals
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137750
Abstract: Abstract This work presents a systematic theoretical study on the calculation of the spectroscopic constants of H2PO and D2PO free radicals, computed with Density Functional Theory (DFT). Different functionals of B3LYP, CAM-B3LYP, CAM-B3LYP-D3(BJ), B3LYP-D3(BJ), and… read more here.
Keywords: free radicals; d2po free; h2po d2po; cam b3lyp ... See more keywords