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

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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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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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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_01661280_v254_nC_p271_Tufro2023-10-03T15:03:19Z Ab initio study of the nitrogen lone-pair proximity effect on a methyl C-H bond in 2-methylpyridine Tufró, M.F. Contreras, R.H. Facelli, J.C. 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 ofthat effect depends on the wave function quality. They are 4-31G, 4-31G** and 6-31G**. Results thus obtained are discussed in terms of the hyperconjugative and the N lone-pair proximity effects. For an all-cis conformation with respect to the N lone-pair, a shortening of the methyl C-H bond was found, together with a redistribution of the electronic density along that bond. © 1992. Fil:Tufró, M.F. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v254_nC_p271_Tufro
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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 ofthat effect depends on the wave function quality. They are 4-31G, 4-31G** and 6-31G**. Results thus obtained are discussed in terms of the hyperconjugative and the N lone-pair proximity effects. For an all-cis conformation with respect to the N lone-pair, a shortening of the methyl C-H bond was found, together with a redistribution of the electronic density along that bond. © 1992.
format JOUR
author Tufró, M.F.
Contreras, R.H.
Facelli, J.C.
spellingShingle Tufró, M.F.
Contreras, R.H.
Facelli, J.C.
Ab initio study of the nitrogen lone-pair proximity effect on a methyl C-H bond in 2-methylpyridine
author_facet Tufró, M.F.
Contreras, R.H.
Facelli, J.C.
author_sort Tufró, M.F.
title Ab initio study of the nitrogen lone-pair proximity effect on a methyl C-H bond in 2-methylpyridine
title_short Ab initio study of the nitrogen lone-pair proximity effect on a methyl C-H bond in 2-methylpyridine
title_full Ab initio study of the nitrogen lone-pair proximity effect on a methyl C-H bond in 2-methylpyridine
title_fullStr Ab initio study of the nitrogen lone-pair proximity effect on a methyl C-H bond in 2-methylpyridine
title_full_unstemmed Ab initio study of the nitrogen lone-pair proximity effect on a methyl C-H bond in 2-methylpyridine
title_sort ab initio study of the nitrogen lone-pair proximity effect on a methyl c-h bond in 2-methylpyridine
url http://hdl.handle.net/20.500.12110/paper_01661280_v254_nC_p271_Tufro
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AT contrerasrh abinitiostudyofthenitrogenlonepairproximityeffectonamethylchbondin2methylpyridine
AT facellijc abinitiostudyofthenitrogenlonepairproximityeffectonamethylchbondin2methylpyridine
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