Computational modeling of strained alkenes: Choosing the right computational model
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DOI: 10.1002/qua.25439
Abstract: The applicability of 12 different quantum chemical calculation methods, including density functional theory (DFT) and ab initio methods, for describing strained alkenes and modeling their gas-phase basicities (GB), hydrogenation enthalpies, and double bond geometries was… read more here.
Keywords: strained alkenes; right computational; choosing right; alkenes choosing ... See more keywords