Calculations of optical rotation: Influence of molecular structure
Yu Jia; Cao Yu; Song Hang; Wang Xianlong; Yao Shun · 2012 · Journal of the Serbian Chemical Society
WASTE classifies this as Negative / Null Result Report · AI classification, approximate
The study found no significant effect — useful as a negative control or null benchmark for your own design.
The finding, in one line
“The polarizable continuum model, included in the calculation, did not improve the accuracy effectively, but it was superior to γs.”
Abstract
Ab initio Hartree-Fock (HF) method and Density Functional Theory (DFT) were used to calculate the optical rotation of 26 chiral compounds. The effects of theory and basis sets used for calculation, solvents influence on the geometry and values of calculated optical rotation were all discussed. The polarizable continuum model, included in the calculation, did not improve the accuracy effectively, but it was superior to γs. Optical rotation of five or sixmembered of cyclic compound has been calculated and 17 pyrrolidine or piperidine derivatives which were calculated by HF and DFT methods gave a
Abstract by Yu Jia; Cao Yu; Song Hang; Wang Xianlong; Yao Shun, Journal of the Serbian Chemical Society (2012) — licensed CC BY 4.0.
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Metadata source: DOAJ · DOI 10.2298/jsc110905207y