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Natural bond orbital/natural J-coupling study of vicinal couplings

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Abstract

NBO-NJC decomposition of vicinal 3 J HH spin-spin coupling constants into Lewis, delocalization, and repolarization contributions are presented. A deep study allows to assign the main contributions to specific orbitals or electron delocalizations between two orbitals. 3 J HH torsional dependence and the substituent effect are analyzed according to the main orbital contributions for ethane and fluoroethane molecules using different basis sets. The torsional dependence for the energies corresponding to electron delocalization is also studied.

NBO-NJC decomposition of vicinal 3JHH spin-spin coupling constants into Lewis, delocalization, and repolarization contributions together with those attributed to specific orbitals or electron delocalizations between two orbitals are presented. Torsional dependence and the substituent effect are analyzed according to the main orbital contributions for ethane and fluoroethane molecules.

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Acknowledgments

The following financial supports are gratefully acknowledged: Dirección General de Enseñanza Superior e Investigación Científica of Spain (DGESIC), projects: CTQ2010-19232 and CTQ2010-17338, Spanish Agency of International Co-operation, project: A1/035856/11. Computer time provided by the Centro de Computación Científica of Universidad Autónoma de Madrid is gratefully acknowledged.

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Authors and Affiliations

  1. Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, Madrid, Spain

    José M. García de la Vega & Jesús San Fabián

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  1. José M. García de la Vega
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  2. Jesús San Fabián
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Correspondence to José M. García de la Vega.

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This paper belongs to Topical Collection QUITEL 2013

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García de la Vega, J.M., San Fabián, J. Natural bond orbital/natural J-coupling study of vicinal couplings. J Mol Model 20, 2225 (2014). https://doi.org/10.1007/s00894-014-2225-5

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  • DOI: https://doi.org/10.1007/s00894-014-2225-5

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