Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine

Reynier Suardíaz; Carlos Pérez; José M. García de la Vega; Jesús San Fabián; Rubén H. Contreras

doi:10.1016/j.cplett.2007.05.049

Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine

Reynier Suardíaz
, Carlos Pérez^*
, José M. García de la Vega
, Jesús San Fabián
, Rubén H. Contreras

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

Karplus coefficients for χ1-related vicinal coupling constants in Valine dipeptide model, obtained from DFT calculations are reported. The computed coefficients agree with available experimental data, excepting C₁ coefficient that is obtained with negative sign. This apparently anomalous coefficient sign is analyzed within NBO methodology. From this analysis a relationship between the hyperconjugation of the bonding orbitals σ(C-C) and σ(C-H) of the coupling pathway with the vicinal coupling constants is obtained.

Original language	English
Pages (from-to)	119-123
Number of pages	5
Journal	Chemical Physics Letters
Volume	442
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2007.05.049
Publication status	Published - 6 Jul 2007

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title = "Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine",

abstract = "Karplus coefficients for χ1-related vicinal coupling constants in Valine dipeptide model, obtained from DFT calculations are reported. The computed coefficients agree with available experimental data, excepting C1 coefficient that is obtained with negative sign. This apparently anomalous coefficient sign is analyzed within NBO methodology. From this analysis a relationship between the hyperconjugation of the bonding orbitals σ(C-C) and σ(C-H) of the coupling pathway with the vicinal coupling constants is obtained.",

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T1 - Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine

AU - Suardíaz, Reynier

AU - Pérez, Carlos

AU - García de la Vega, José M.

AU - Fabián, Jesús San

AU - Contreras, Rubén H.

PY - 2007/7/6

Y1 - 2007/7/6

N2 - Karplus coefficients for χ1-related vicinal coupling constants in Valine dipeptide model, obtained from DFT calculations are reported. The computed coefficients agree with available experimental data, excepting C1 coefficient that is obtained with negative sign. This apparently anomalous coefficient sign is analyzed within NBO methodology. From this analysis a relationship between the hyperconjugation of the bonding orbitals σ(C-C) and σ(C-H) of the coupling pathway with the vicinal coupling constants is obtained.

AB - Karplus coefficients for χ1-related vicinal coupling constants in Valine dipeptide model, obtained from DFT calculations are reported. The computed coefficients agree with available experimental data, excepting C1 coefficient that is obtained with negative sign. This apparently anomalous coefficient sign is analyzed within NBO methodology. From this analysis a relationship between the hyperconjugation of the bonding orbitals σ(C-C) and σ(C-H) of the coupling pathway with the vicinal coupling constants is obtained.

UR - https://www.scopus.com/pages/publications/34250681827

U2 - 10.1016/j.cplett.2007.05.049

DO - 10.1016/j.cplett.2007.05.049

M3 - Article

AN - SCOPUS:34250681827

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VL - 442

SP - 119

EP - 123

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine

Abstract

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