Advanced Molecular Electron Density Theory Study of the Substituent Effects in Nucleophilic Substitution Reactions
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DOI: 10.1021/acsomega.5c00957
Abstract: The energetic and structural effects of the CH3, CHCH2, Ph, CHO, and OCH3 groups present on the tetrahedral carbon involved in nucleophilic substitution (SN) reactions of primary substituted carbons have been studied within the molecular… read more here.
Keywords: substitution; electron density; substitution reactions; molecular electron ... See more keywords
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.
Sign Up to like & getrecommendations! Published in 2019 at "Dalton transactions"
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
Sign Up to like & getrecommendations! Published in 2021 at "New Journal of Chemistry"
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
Sign Up to like & getrecommendations! Published in 2024 at "Frontiers in Chemistry"
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
Unveiling the Role of the Lewis Acids in the Acceleration of Alder-Ene Reactions: A Molecular Electron Density Theory Study
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DOI: 10.3390/molecules30214289
Abstract: The electronic effects of Lewis acids (LAs) in reducing the activation energies of Alder-ene (AE) reactions have been studied within the Molecular Electron Density Theory (MEDT). To this end, the AE reactions of 2-methylbutadiene (2MBD)… read more here.
Keywords: electron density; molecular electron; ene reactions; lewis acids ... See more keywords