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1.
J Phys Chem B ; 113(26): 9026-34, 2009 Jul 02.
Article in English | MEDLINE | ID: mdl-19507811

ABSTRACT

An integrated experimental and computational approach was used to compare the properties of representative molecules containing intrabridgehead nitrogen atoms with those of the corresponding radical cations issuing from one-electron oxidation with the aim of unraveling the characteristics of the three-electron sigma-bonds formed in the open-shell species. From a quantitative point of view, last-generation density functional methods coupled with proper basis sets and, when needed, continuum models for describing bulk solvent effects confirm their reliability for the computation of structures and magnetic properties of organic free radicals. From an interpretative point of view, different hybridizations of nitrogen atoms tuned by their chemical environment lead to markedly different magnetic properties that represent reliable and sensitive probes of structural and electronic characteristics.


Subject(s)
Magnetics , Nitrogen/chemistry , Pyridines/chemistry , Quantum Theory , Dimerization , Electrochemistry , Electron Spin Resonance Spectroscopy , Free Radicals/chemistry , Oxidation-Reduction
2.
Org Lett ; 8(26): 5947-50, 2006 Dec 21.
Article in English | MEDLINE | ID: mdl-17165901

ABSTRACT

[Structure: see text] The development of a concise enantioselective synthesis of nicotinic alkaloid 1 is presented. The route features the synthesis and use of a "stable" aliphatic triflate 21 in an alkylation step to generate Heck precursor 24 and an enantioselective cyclization to establish a compound with the key [3.2.1]-bicyclic core, 29.


Subject(s)
Molecular Probes , Nicotine/analogs & derivatives , Receptors, Nicotinic/chemistry , Crystallography, X-Ray , Models, Molecular , Nicotine/chemical synthesis , Stereoisomerism
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