Výsledky vyhledávání - "Simon Bolvig"

Steric compression and twist in o-hydroxy acyl aromatics with intramolecular hydrogen bonding

Autor: Krzysztof Wozniak, Poul Erik Hansen, Simon Bolvig

Publikováno v: Journal of Molecular Structure. 749:155-168

A series of o-hydroxy acyl aromatics of the type 1,3-diacetyl-2,4,6-trihydroxybenzene (1), 6-methoxy-1,3-diacetyl-2,4-dihydroxy- (2), 2,4,6-trihydroxy-1,3,5-triacetylbenzene (3) and 1-acetyl-2-naphthol (4) have been investigated by means of single cr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3ede351401881cca28cf0e4f2ff3675f
https://doi.org/10.1016/j.molstruc.2005.03.034

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Deuterium isotope effects on 15N, 13C and 1H chemical shifts of proton sponges

Autor: J. Nowicka-Scheibe, Wojciech Schilf, Jens Abildgaard, Eugeniusz Grech, J. Klimkiewicz, Valery A. Ozeryanskii, Mariusz Pietrzak, Simon Bolvig, Poul Erik Hansen, A.F Pozharski

Publikováno v: Journal of Molecular Structure. 615:121-140

Deuterium isotope effects on 15N, 13C and 1H chemical shifts have been measured in the protonated forms of DMAN, 4-bromo, 4-picryl, 4-nitro and 2- and 2,7-chloro derivatives. Structures have been geometry optimised using BPW91/6-31(d)G density functi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9424938179f576cec484a845019cc9f5
https://doi.org/10.1016/s0022-2860(02)00216-8

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Variable temperature 1H and 13C NMR spectroscopic investigation of the enol–enethiol tautomerism of β-thioxoketones. Isotope effects due to deuteron chelation

Autor: Fritz Duus, B. Andresen, Poul Erik Hansen, Simon Bolvig

Publikováno v: Journal of Molecular Structure. 552:45-62

A chemical shift vs. temperature analysis of β-thioxoketones has been performed for the four β-thioxoketones, thioacetylacetone ( 1 ), benzoylthioacetone ( 2 ), thiobenzoylacetone ( 3 ) and monothiodibenzoylmethane ( 4 ), to test this method as a g

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::02a82139a7b47cf4b5402b6745de94dc
https://doi.org/10.1016/s0022-2860(00)00458-0

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Primary tritium and deuterium isotope effects on chemical shifts of compounds having an intramolecular hydrogen bond

Autor: Hiromi Morimoto, Simon Bolvig, Poul Erik Hansen, David E. Wemmer, Philip G. Williams

Publikováno v: Magnetic Resonance in Chemistry. 38:525-535

The primary deuterium and tritium isotope effects, δ(XH) − δ(XD/T), were measured for 55 compounds having one or more intramolecular hydrogen bonds. The primary isotope effects were measured at various temperatures. For compounds displaying tauto

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1a8fc05fc20025d7953e9d4a30bc25b5
https://doi.org/10.1002/1097-458x(200007)38:7<525::aid-mrc663>3.0.co

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Deuterium isotope effects on 17 O chemical shifts of intramolecularly hydrogen bonded systems

Autor: David E. Wemmer, Philip G. Williams, Poul Erik Hansen, Simon Bolvig

Publikováno v: Journal of Molecular Structure. 509:171-181

Deuterium isotope effects on 17 O chemical shifts are studied in a series of intramolecularly hydrogen bonded o -hydroxy acyl aromatics and β-diketones. Geometries and chemical shifts are calculated using DFT ab initio methods. Relationships between

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e6f703863fc64f3b4de0bca5a4bf6679
https://doi.org/10.1016/s0022-2860(99)00219-7

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Unraveling the Electronic and Vibrational Contributions to Deuterium Isotope Effects on 13C Chemical Shifts Using ab Initio Model Calculations. Analysis of the Observed Isotope Effects on Sterically Perturbed Intramolecular Hydrogen-Bonded o-Hydroxy Acyl Aromatics

Autor: Jens Abildgaard, Simon Bolvig, Poul Erik Hansen

Publikováno v: Journal of the American Chemical Society. 120:9063-9069

Deuterium isotope effects on chemical shifts, nΔC(OD),have been measured in a series of o-hydroxy acyl aromatics of the type 2-hydroxyacetophenone (1) and 1,3,5-triacetyl-2,4,6-trihydroxybenzene (3). 2ΔC(OD) increase as the number of neighboring hy

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7a0b2b51800dfcf6b67829b59793ce77
https://doi.org/10.1021/ja9809051

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