Analysis of Conformational Preferences in Caffeine
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DOI: 10.3390/molecules27061937
Abstract: High level DLPNO–CCSD(T) electronic structure calculations with extended basis sets over B3LYP–D3 optimized geometries indicate that the three methyl groups in caffeine overcome steric hindrance to adopt uncommon conformations, each one placing a C–H bond… read more here.
Keywords: preferences caffeine; aromatic system; analysis conformational; conformational preferences ... See more keywords