Evidence map›Paper›PMID 42832120›Full record

ArticleJournal of molecular modeling2026

Mechanistic origin of halogen-dependent reactivity in metal-free C-3 halogenation of pyridine N-oxides: a DFT study.

Zoramthara Khiangte, Zodinpuia Pachuau, B Moiphen Phom, Lalhriatpuia Kawlni, Lalhruaitluangi Vanchhawng, Mary Lalmuankimi

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Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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6 authors.

Zoramthara KhiangteDepartment of Chemistry, Mizoram University, Tanhril, Aizawl, 796004, Mizoram, India. zoramthara.khiangte14@gmail.com.
Zodinpuia Pachuau *Department of Chemistry, Mizoram University, Tanhril, Aizawl, 796004, Mizoram, India.
B Moiphen PhomDepartment of Chemistry, Mizoram University, Tanhril, Aizawl, 796004, Mizoram, India.
Lalhriatpuia KawlniDepartment of Chemistry, Mizoram University, Tanhril, Aizawl, 796004, Mizoram, India.
Lalhruaitluangi VanchhawngDepartment of Chemistry, Mizoram University, Tanhril, Aizawl, 796004, Mizoram, India.
Mary LalmuankimiDepartment of Chemistry, Mizoram University, Tanhril, Aizawl, 796004, Mizoram, India.

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6 · The paper itself

Abstract

contextMetal-free halogenation of pyridine N-oxides represents an important strategy for the functionalization of heteroaromatic compounds; however, the mechanistic origin of halogen-dependent reactivity remains incompletely understood. In this study, density functional theory calculations were employed to investigate the C-3 halogenation of pyridine N-oxide using N-fluorosuccinimide (NFSu), N-chlorosuccinimide (NCS), and N-bromosuccinimide (NBS). The computed free-energy profiles support a common stepwise ionic mechanism involving

methodsAll calculations were performed using density functional theory as implemented in Gaussian 16. Geometry optimizations, frequency calculations, and intrinsic reaction coordinate analyses were carried out at the B3LYP/6-31+G(d,p) level of theory. Solvent effects were included using the SMD implicit solvation model with acetonitrile as the solvent. Frontier molecular orbital analysis, global reactivity descriptor calculations, and natural bond orbital analysis were performed to investigate electronic structure, donor-acceptor interactions, and the mechanistic origin of halogen-dependent reactivity.

Indexed as

C-3 halogenationDensity functional theoryMetal-free functionalizationPyridine N-oxidesReaction mechanism

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PMID42832120

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