Article ID Journal Published Year Pages File Type
7826581 Tetrahedron 2018 10 Pages PDF
Abstract
DFT calculated 1H NMR chemical shifts provide structural information in solution more precise than that obtained by the use of single-crystal X-ray and crystalline-sponge methods.102
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Physical Sciences and Engineering Chemistry Organic Chemistry
Preview
DFT-calculated structures based on 1H NMR chemical shifts in solution vs. structures solved by single-crystal X-ray and crystalline-sponge methods: Assessing specific sources of discrepancies
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