Ab initio study of the nitrogen lone-pair proximity effect on a methyl C-H bond in 2-methylpyridine

Ab initio optimized geometries for three different methyl conformations of 2-methylpyridine were analyzed in order to study the nitrogen lone-pair proximity effect on a methyl C-H bond. Calculations were carried out using three different basis sets in order to determine how far the description oftha...

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Detalles Bibliográficos
Autores principales: Tufró, M.F., Contreras, R.H., Facelli, J.C.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v254_nC_p271_Tufro
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