The Calculation of NMR Spin-Spin Coupling Constants Using Standard LCAO-SCF-MO Methods

Jean-Marie André; Janos B.Nagy; Eric Derouane; Joseph Fripiat; Daniel Vercauteren

doi:10.1016/0022-2364(77)90177-9

The Calculation of NMR Spin-Spin Coupling Constants Using Standard LCAO-SCF-MO Methods

Jean-Marie André, Janos B.Nagy, Eric Derouane, Joseph Fripiat, Daniel Vercauteren

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

The Fermi contact contribution to the spin-spin coupling constants has been calculated by standard extended Hückel, CNDO/2, and STO-3G LCAO-MO procedures. Twenty-two reference compounds have been studied and 99 coupling constants were computed including the directly bound 13CH and 13C13C, the geminal H-H and 13CH, the vicinal H-H and 13CH, couplings. Linear correlations between experimental and theoretical results have been attempted and the capabilities of the various methods are discussed.

langue originale	Anglais
Pages (de - à)	317-332
Nombre de pages	16
journal	Journal of Magnetic resonance
Volume	26
Numéro de publication	2
Les DOIs	https://doi.org/10.1016/0022-2364(77)90177-9
Etat de la publication	Publié - 1977

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10.1016/0022-2364(77)90177-9

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@article{daa38d00ba5b45eaa3a5b136fdee9a7a,

title = "The Calculation of NMR Spin-Spin Coupling Constants Using Standard LCAO-SCF-MO Methods",

abstract = "The Fermi contact contribution to the spin-spin coupling constants has been calculated by standard extended H{\"u}ckel, CNDO/2, and STO-3G LCAO-MO procedures. Twenty-two reference compounds have been studied and 99 coupling constants were computed including the directly bound 13CH and 13C13C, the geminal H-H and 13CH, the vicinal H-H and 13CH, couplings. Linear correlations between experimental and theoretical results have been attempted and the capabilities of the various methods are discussed.",

author = "Jean-Marie Andr{\'e} and Janos B.Nagy and Eric Derouane and Joseph Fripiat and Daniel Vercauteren",

note = "Publication code : **RES. ACAD.",

year = "1977",

doi = "10.1016/0022-2364(77)90177-9",

language = "English",

volume = "26",

pages = "317--332",

journal = "Journal of Magnetic resonance",

issn = "0022-2364",

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TY - JOUR

T1 - The Calculation of NMR Spin-Spin Coupling Constants Using Standard LCAO-SCF-MO Methods

AU - André, Jean-Marie

AU - B.Nagy, Janos

AU - Derouane, Eric

AU - Fripiat, Joseph

AU - Vercauteren, Daniel

N1 - Publication code : **RES. ACAD.

PY - 1977

Y1 - 1977

N2 - The Fermi contact contribution to the spin-spin coupling constants has been calculated by standard extended Hückel, CNDO/2, and STO-3G LCAO-MO procedures. Twenty-two reference compounds have been studied and 99 coupling constants were computed including the directly bound 13CH and 13C13C, the geminal H-H and 13CH, the vicinal H-H and 13CH, couplings. Linear correlations between experimental and theoretical results have been attempted and the capabilities of the various methods are discussed.

AB - The Fermi contact contribution to the spin-spin coupling constants has been calculated by standard extended Hückel, CNDO/2, and STO-3G LCAO-MO procedures. Twenty-two reference compounds have been studied and 99 coupling constants were computed including the directly bound 13CH and 13C13C, the geminal H-H and 13CH, the vicinal H-H and 13CH, couplings. Linear correlations between experimental and theoretical results have been attempted and the capabilities of the various methods are discussed.

U2 - 10.1016/0022-2364(77)90177-9

DO - 10.1016/0022-2364(77)90177-9

M3 - Article

SN - 0022-2364

VL - 26

SP - 317

EP - 332

JO - Journal of Magnetic resonance

JF - Journal of Magnetic resonance

IS - 2

ER -

The Calculation of NMR Spin-Spin Coupling Constants Using Standard LCAO-SCF-MO Methods

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