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Items: 1 to 20 of 179

1.

1H NMR spectra of ethane-1,2-diol and other vicinal diols in benzene: GIAO/DFT shift calculations.

Lomas JS.

Magn Reson Chem. 2013 Jan;51(1):32-41. doi: 10.1002/mrc.3899. Epub 2012 Nov 20.

PMID:
23169263
2.

1H NMR spectra of alkane-1,3-diols in benzene: GIAO/DFT shift calculations.

Lomas JS.

Magn Reson Chem. 2013 Aug;51(8):469-81. doi: 10.1002/mrc.3973. Epub 2013 Jun 20.

PMID:
23784999
3.

1H NMR spectra of butane-1,4-diol and other 1,4-diols: DFT calculation of shifts and coupling constants.

Lomas JS.

Magn Reson Chem. 2014 Mar;52(3):87-97. doi: 10.1002/mrc.4039. Epub 2014 Jan 14.

PMID:
24519848
4.

1H NMR spectra of alcohols and diols in chloroform: DFT/GIAO calculation of chemical shifts.

Lomas JS.

Magn Reson Chem. 2014 Dec;52(12):745-54. doi: 10.1002/mrc.4130. Epub 2014 Sep 8.

PMID:
25199903
5.

Association of symmetrical alkane diols with pyridine: DFT/GIAO calculation of 1 H NMR chemical shifts.

Lomas JS, Joubert L, Maurel F.

Magn Reson Chem. 2016 May 31. doi: 10.1002/mrc.4457. [Epub ahead of print]

PMID:
27247256
6.

(1)H NMR spectra of alcohols in hydrogen bonding solvents: DFT/GIAO calculations of chemical shifts.

Lomas JS.

Magn Reson Chem. 2016 Jan;54(1):28-38. doi: 10.1002/mrc.4312. Epub 2015 Aug 10.

PMID:
26256675
7.
8.

NMR spectra, GIAO and charge density calculations of five-membered aromatic heterocycles.

Katritzky AR, Akhmedov NG, Doskocz J, Mohapatra PP, Hall CD, Güven A.

Magn Reson Chem. 2007 Jul;45(7):532-43.

PMID:
17534885
10.

Solvent effects in the GIAO-DFT calculations of the 15N NMR chemical shifts of azoles and azines.

Semenov VA, Samultsev DO, Krivdin LB.

Magn Reson Chem. 2014 Nov;52(11):686-93. doi: 10.1002/mrc.4119. Epub 2014 Aug 7.

PMID:
25102971
12.

1H and 13C NMR chemical shift assignments of spiro-cycloalkylidenehomo- and methanofullerenes by the DFT-GIAO method.

Khalilov LM, Tulyabaev AR, Yanybin VM, Tuktarov AR.

Magn Reson Chem. 2011 Jun;49(6):378-84. doi: 10.1002/mrc.2756. Epub 2011 Mar 31.

PMID:
21452349
13.

1H and 13C NMR chemical shifts and spin-spin coupling constants in trans- and cis-decalins.

Dodziuk H, Jaszuński M, Schilf W.

Magn Reson Chem. 2005 Aug;43(8):639-46.

PMID:
15915544
14.

Application of the multi-standard methodology for calculating 1H NMR chemical shifts.

Sarotti AM, Pellegrinet SC.

J Org Chem. 2012 Jul 20;77(14):6059-65. doi: 10.1021/jo3008447. Epub 2012 Jul 3.

PMID:
22713105
15.

1H NMR spectra. Part 30(+): 1H chemical shifts in amides and the magnetic anisotropy, electric field and steric effects of the amide group.

Abraham RJ, Griffiths L, Perez M.

Magn Reson Chem. 2013 Mar;51(3):143-55. doi: 10.1002/mrc.3920. Epub 2013 Jan 25.

PMID:
23354811
16.

A 1H NMR and theoretical investigation of the conformations of some monosubstituted cyclobutanes.

Abraham RJ, Leonard P, Tormena CF.

Magn Reson Chem. 2011 Jan;49(1):23-9. doi: 10.1002/mrc.2705. Epub 2010 Nov 29.

PMID:
21162138
17.

Molecular structure investigation and spectroscopic studies on 2,3-difluorophenylboronic acid: a combined experimental and theoretical analysis.

Karabacak M, Kose E, Atac A, Ali Cipiloglu M, Kurt M.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:892-908. doi: 10.1016/j.saa.2012.07.077. Epub 2012 Jul 31.

PMID:
22902933
18.

An NMR, IR and theoretical investigation of (1)H chemical shifts and hydrogen bonding in phenols.

Abraham RJ, Mobli M.

Magn Reson Chem. 2007 Oct;45(10):865-77.

PMID:
17729232
19.
20.

Conformational analysis of the chemical shifts for molecules containing diastereotopic methylene protons.

Borowski P.

J Magn Reson. 2012 Jan;214(1):1-9. doi: 10.1016/j.jmr.2011.08.042. Epub 2011 Sep 8.

PMID:
22029968

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