The ORP basis set designed for optical rotation calculations

• Published in: Journal of computational chemistry Vol. 34; no. 23; pp. 2006 - 2013
• Main Authors: Baranowska-Laczkowska, Angelika, Laczkowski, Krzysztof Z
• Format: Journal Article
• Language: English
• Published: United States Blackwell Publishing Ltd 05.09.2013; Wiley Subscription Services, Inc
• Subjects: absolute configuration; Bridged Bicyclo Compounds - chemistry; Chemistry; Comparative analysis; Cyclopropanes - chemistry; density functional theory; Epoxy Compounds - chemistry; Halogenation; LPol-n; Methane; Methane - chemistry; Methylation; Models, Chemical; Molecules; Monoterpenes - chemistry; Norbornanes - chemistry; Optical Rotation; ORP basis set; Quantum Theory; LPol-n; ORP basis set; absolute configuration; optical rotation; density functional theory

Details of generation of the optical rotation prediction (ORP) basis set developed for accurate optical rotation (OR) calculations are presented. Specific rotation calculations carried out at the density functional theory (DFT) level for model chiral methane molecule, fluorooxirane, methyloxirane, a...