Zobrazeno 1 - 10
of 55
pro vyhledávání: '"Ned H. Martin"'
Publikováno v:
Symmetry, Vol 2, Iss 1, Pp 418-436 (2010)
Through-space isotropic NMR shielding values of a perpendicular diatomic hydrogen probe moved in a 0.5 Å grid 2.5 Å above several polycyclic aromatic/antiaromatic ring and aromatic/aromatic hydrocarbons were computed with Gaussian 03 at the GIAO HF
Externí odkaz:
https://doaj.org/article/7a73ffe4330646e3b0cc71d1541d4f59
Autor:
Jonathan D. Robinson, Ned H. Martin
Publikováno v:
Journal of Molecular Graphics and Modelling. 38:26-30
The GIAO-HF method in Gaussian 03 was used to calculate the isotropic shielding value of the proximal hydrogen of a diatomic hydrogen probe oriented perpendicular to the plane and moved in a square grid 2.5Å above the plane of conjugated five-member
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5375cdd430c03897b4aea8eca444413
https://doi.org/10.1016/j.jmgm.2012.07.008
https://doi.org/10.1016/j.jmgm.2012.07.008
Publikováno v:
Journal of Molecular Graphics and Modelling. 28:650-656
The GIAO-HF method in Gaussian 03 was used to calculate the isotropic shielding value of the proximal hydrogen of a diatomic hydrogen probe moved in a square grid 2.5 A above the plane of 15 benzo-fused analogs of conjugated five-membered ring hetero
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2fbd8d574031abbd61b736550c0085c
https://doi.org/10.1016/j.jmgm.2010.01.005
https://doi.org/10.1016/j.jmgm.2010.01.005
Publikováno v:
Journal of Molecular Graphics and Modelling. 27:853-859
The GIAO-HF method within Gaussian 03 was used to calculate the isotropic shielding value of the proximal hydrogen of a diatomic hydrogen probe at various distances (2.5 A, 3.0 A and 4.0 A) above the plane of 15 conjugated five-membered ring heterocy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a95b18dca3700fd1f8d76e300e78a491
https://doi.org/10.1016/j.jmgm.2009.01.002
https://doi.org/10.1016/j.jmgm.2009.01.002
Publikováno v:
Journal of Molecular Graphics and Modelling. 26:1125-1130
Aromatic compounds can form dimeric complexes in solution. Substituted aromatics tend to form parallel-stacked complexes, either aligned or offset. The HF-GIAO method in Gaussian 03 was employed to calculate the NMR isotropic shielding values of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95a57de31f39171c7de5d6711f2b01f8
https://doi.org/10.1016/j.jmgm.2007.10.004
https://doi.org/10.1016/j.jmgm.2007.10.004
Publikováno v:
Journal of Molecular Graphics and Modelling. 25:389-395
The GIAO-HF method in Gaussian 03 was employed to calculate the isotropic NMR shielding values of a diatomic hydrogen probe above simple small-ring aromatic and antiaromatic hydrocarbons, including neutral and ionic examples. Subtraction of the isotr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9989d49bfb9a0bba8436df74e7b7d38
https://doi.org/10.1016/j.jmgm.2006.02.006
https://doi.org/10.1016/j.jmgm.2006.02.006
Publikováno v:
Journal of Molecular Graphics and Modelling. 25:1-9
The GIAO-HF method in Gaussian 03 was employed to calculate the isotropic shielding values of a covalently bonded hydrogen probe and to predict the through-space proton NMR shielding increment surfaces near models of simple structures containing func
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cad6432e8ab05815f916b59106037b2a
https://doi.org/10.1016/j.jmgm.2005.10.007
https://doi.org/10.1016/j.jmgm.2005.10.007
Autor:
Ned H. Martin, Kimberly H. Nance
Publikováno v:
Journal of Molecular Graphics and Modelling. 21:51-56
In a strong magnetic field, covalently bonded hydrogen nuclei located over a pi bonded functional group experience magnetic shielding (or deshielding) that results from the combined effect of the magnetic anisotropy of the pi bond and various other i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4332ce719b290d3a720c2ae3ba921e3e
https://doi.org/10.1016/s1093-3263(02)00120-1
https://doi.org/10.1016/s1093-3263(02)00120-1
Analysis of the Origin of Through-Space Proton NMR Deshielding by Selected Organic Functional Groups
Autor:
Ned H. Martin, Henry F. Schaefer, Kimberly H. Nance, † and Zhi-Xiang Wang, Paul von Ragué Schleyer, Justin D. Brown, H. Lee Woodcock
Publikováno v:
Organic Letters. 3:3823-3826
GIAO-HF and IGLO-DFT computations of isotropic magnetic shieldings were used to map the NMR shielding environments of small molecules exemplifying selected organic functional groups. Two different probes were employed: a methane molecule and NICS (nu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad1be393aa0626c76533e172076080c0
https://doi.org/10.1021/ol016500u
https://doi.org/10.1021/ol016500u
Autor:
Ned H. Martin, Justin D. Brown
Publikováno v:
International Journal of Molecular Sciences, Vol 1, Iss 4, Pp 84-91 (2000)
International Journal of Molecular Sciences
Volume 1
Issue 4
Pages 84-91
International Journal of Molecular Sciences
Volume 1
Issue 4
Pages 84-91
The long-held “shielding cone” model of the through-space NMR shielding effect of a carbon-carbon double bond predicts only the effect of the magnetic anisotropy of the double bond
it ignores other important contributors to the overall shiel
it ignores other important contributors to the overall shiel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cee8a5cda26f200dc8628585e87905c
https://doi.org/10.3390/ijms1040084
https://doi.org/10.3390/ijms1040084