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
Discovery of new tetrazines for bioorthogonal reactions with strained alkenes via computational chemistry
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DOI: 10.1039/d3ra08712c
Abstract: Tetrazines are widely employed reagents in bioorthogonal chemistry, as they react readily with strained alkenes in inverse electron demand Diels–Alder reactions, allowing for selective labeling of biomacromolecules. For optimal performance, tetrazine reagents have to react… read more here.
Keywords: chemistry; new tetrazines; tetrazines bioorthogonal; strained alkenes ... See more keywords