A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with strained allenes
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DOI: 10.1039/c7ra01916e
Abstract: The [3 + 2] cycloaddition (32CA) reaction of C-phenyl-N-tert-butylnitrone with 1,2-cyclohexadiene (CHDE), a strained allene, has been studied within Molecular Electron Density Theory (MEDT) at the DFT B3LYP/6-311G(d,p) computational level. This non-polar 32CA reaction, which… read more here.
Keywords: cycloaddition; 32ca reaction; density theory; reaction ... See more keywords
A molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines: a [4 + 1] cycloaddition reaction.
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DOI: 10.1039/c9dt01489f
Abstract: The insertion of CO into hydrogenated boron-amidine 1 yielding five-membered diazaborolone (5DAB) 3 has been studied within the molecular electron density theory (MEDT) at the DFT ωB97X-D/6-311G(d,p) level. This is a domino process comprised of… read more here.
Keywords: insertion; reaction; density theory; molecular electron ... See more keywords
A molecular electron density theory study for [3+2] cycloaddition reactions of N-benzylcyclohexylnitrone with methyl-3-butenoate
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DOI: 10.1039/d0nj04049e
Abstract: The [3+2] cycloaddition (32CA) reactions of N-benzylcyclohexylnitrone 1 with methyl-3-butenoate 2 have been studied within molecular electron density theory (MEDT) at the B3LYP/6-311++G(d,p) level of theory. read more here.
Keywords: methyl butenoate; reactions benzylcyclohexylnitrone; benzylcyclohexylnitrone methyl; density theory ... See more keywords
Novel spirooxindole-triazole derivatives: unveiling [3+2] cycloaddition reactivity through molecular electron density theory and investigating their potential cytotoxicity against HepG2 and MDA-MB-231 cell lines
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DOI: 10.3389/fchem.2024.1460384
Abstract: A novel analogue of hybrid spirooxindoles was synthesized employing a systematic multistep synthetic approach. The synthetic protocol was designed to obtain a series of spirooxindole derivatives incorporating triazolyl-s-triazine framework via [3 + 2] cycloaddition (32CA)… read more here.
Keywords: electron density; molecular electron; spirooxindole derivatives; mda 231 ... See more keywords