1H NMR chemical shift spectraWe compute the hydrogen 1H NMR chemical shift spectra of proton conducting crystals using a recently developed density functional theory method for systems under periodic boundary conditions. Comparison with experimental spectra yields an excellent agreement. Thus, besides of ...
Kuroki, I. Ando, Proton NMR chemical shift behavior of hydrogen-bonded amide proton of glycin-containing peptides and polypeptides as studied by ab initio MO calculation, Int. J. Mol. Sci. 3 (2002) 907-913.Hori,S., Yamauchi,K., Kuroki,S. and Ando,I. (2002) Proton NMR chemical ...
The proton chemical shifts of2-hydroxy-1, 3-propanediamine-N, N, N′, N′ -tetraacetic acid and 1, 3- propanediamine-N,N,N′,N′-tetraacetic acid in 1:1 complexes with diamagnetic metal ions have been investigated as a function o f the metal ion charge Z and crystal ionic radius r....
ChemInform Abstract: Proton Chemical Shifts in NMR. Part 12. Steric, Electric Field and Conformational Effects in Acyclic and Cyclic Ethers (I)—(VI).magnetic resonance, nuclear quadrupole resonance (organic substancespyran derivativesChemInform is a weekly Abstracting Service, delivering concise ...
1H chemical shifts in NMR. Part 24—proton chemical shifts in some gem-difunctional compounds: 3-endo- and 3-exo-substituted nor... H chemical shifts in NMR. Part 24 - Proton chemical shifts in some gem-difunctional compounds: 3-endo- and 3-exo-substituted norbornanones... Gisele,F.,...
Three related methods are explored for obtaining high-resolution proton spectra without spin-spin splittings, termed ldquochemical-shift spectra.rdquo They... S Simova,H Sengstschmid,R Freeman - 《Journal of Magnetic Resonance》 被引量: 110发表: 1997年 Unusual [sup 1]H NMR chemical shifts sup...
The measurements were carried out at l20°C in a-di- chlorobenzene (20% wjv) and a proton noise de- coupled mode was used. CALCULATION OF 13C NMR CHEMICAL SHIFTS In Suter's model17 five rotational states were considered, t, t*, g*, g+, and g-, corresponding to the conformations ...
The invention discloses a method to generate and analyze NMR chemical shift based binary fingerprints for virtual high throughput screening in drug discovery. Further, the invention provides a method to analyze NMR chemical shifts based binary fingerprints that has implications for encoding several prop...
We report a 1H−2H dipolar NMR study of the water molecule in magnetically 1H dilute crystalline hydrates. From the spectra obtained at two different magnetic fields, 1H chemical shift (CS) tensors were directly determined. A clear correlation was observed between the 1H CS tensor of hydrogen...
摘要: Publication » Proton-proton constraints in powdered solids from (1)H-(1)H-(1)H and (1)H-(1)H-(13)C three-dimensional NMR chemical shift correlation spectroscopy..DOI: 10.1021/ja005846h 被引量: 65 年份: 2001 收藏 引用 批量引用 报错 分享 全部来源 免费下载 求助全文 ACS ...