Quantum chemical calculations of 77 Se and 125 Te nuclear magnetic resonance spectral parameters and their structural applications

2020 ◽  
Vol 59 (4) ◽  
pp. 359-407
Author(s):  
Irina L. Rusakova ◽  
Yuriy Yu. Rusakov
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Spectral Parameters ◽  
Structural Applications ◽  
Nuclear Magnetic

Studies of specifically fluorinated carbohydrates. Part I. Nuclear magnetic resonance studies of hexopyranosyl fluoride derivatives

1969 ◽  
Vol 47 (1) ◽  
pp. 1-17 ◽  
Author(s):  
L. D. Hall ◽  
J. F. Manville ◽  
N. S. Bhacca
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Angular Dependence ◽  
Chemical Shifts ◽  
Relative Orientation ◽  
Coupling Constants ◽  
Pyranose Ring ◽  
Spectral Parameters ◽  
Magnetic Resonance Studies ◽  
Nuclear Magnetic

A detailed study has been made of both the 1H and 19F nuclear magnetic resonance (n.m.r.) spectra of a series of hexopyranosyl fluoride derivatives. Some of the 1H spectra were measured at 220 MHz. The 1H spectral parameters define both the configuration and the conformation of each of these derivatives. Study of the 19F n.m.r. parameters revealed several stereospecific dependencies. The 19F chemical shifts depend upon, (a) the orientation of the fluorine substituent with respect to the pyranose ring and, (b) the relative orientation of other substituents attached to the ring; for acetoxy substituents, these configurational dependencies appear to be additive. The vicinal19F–1H coupling constants exhibit a marked angular dependence for which Jtrans = ca. 24 Hz whilst Jgauche = 1.0 to 1.5 Hz for [Formula: see text] and 7.5 to 12.6 Hz for [Formula: see text] The geminal19F–1H couplings depend on the orientation of the substituent at C-2; when this substituent is equatorial JF,H is ca. 53.5 Hz and when it is axial the value is ca. 49 Hz.

Nuclear magnetic resonance spectral parameters and ring interconversion of a series of piperazines

1970 ◽  
Vol 74 (14) ◽  
pp. 2816-2822 ◽  
Author(s):  
Richard G. Lett ◽  
Leonidas Petrakis ◽  
Alan F. Ellis ◽  
R. K. Jensen
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Spectral Parameters ◽  
Nuclear Magnetic

Quantum chemical and nuclear magnetic resonance spectral studies on molecular properties and electronic structure of berberine and berberrubine

2007 ◽  
Vol 45 (8) ◽  
pp. 647-655 ◽  
Author(s):  
A. N. Tripathi ◽  
Lata Chauhan ◽  
P. P. Thankachan ◽  
Ritu Barthwal
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Electronic Structure ◽  
Magnetic Resonance ◽  
Quantum Chemical ◽  
Molecular Properties ◽  
Spectral Studies ◽  
Nuclear Magnetic

Analysis of 1H and 13C{1H} NMR Spectral Parameters of Diphenylchloroarsine, Diphenylcyanoarsine, and 10-Chloro- 5,10-Dihydrophenarsazine: Identification of the Compounds through Reference to Simulated Spectra

1997 ◽  
Vol 51 (5) ◽  
pp. 733-737 ◽  
Author(s):  
Markku Mesilaakso ◽  
Eeva-Liisa Tolppa ◽  
Paula Nousiainen
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
1H Nmr ◽  
Nmr Spectra ◽  
Spectral Parameters ◽  
H Nmr ◽  
Iterative Analysis ◽  
Simulation Of Spectra ◽  
Nuclear Magnetic

The 1H and 13C{1H} nuclear magnetic resonance (NMR) spectra of diphenylchloroarsine, diphenylcyanoarsine, and 10-chloro-5,10-dihydrophenarsazine were recorded from samples prepared in CDCl3, CD2Cl2, and (CD3)2CO. Spectra were analyzed, and detailed 1H NMR spectral parameters were determined by iterative analysis. Simulation of spectra and their use as reference spectra for identification of the compounds under different conditions are discussed.

Vibrational, nuclear magnetic resonance and electronic spectra, quantum chemical investigations of 2-amino-6-fluorobenzothiazole

2011 ◽  
Vol 1006 (1-3) ◽  
pp. 247-258 ◽  
Author(s):  
V. Arjunan ◽  
P.S. Balamourougane ◽  
C.V. Mythili ◽  
S. Mohan ◽  
V. Nandhakumar
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Nuclear Magnetic

scholarly journals Toward the quantum chemical calculation of nuclear magnetic resonance chemical shifts of proteins

2011 ◽  
Vol 79 (7) ◽  
pp. 2189-2202 ◽  
Author(s):  
Andrea Frank ◽  
Ionut Onila ◽  
Heiko M. Möller ◽  
Thomas E. Exner
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Chemical Calculation ◽  
Nuclear Magnetic

1H and 13C nuclear magnetic resonance studies on the Diels–Alder adducts of isoquinolin-3(2H)-ones

1985 ◽  
Vol 63 (5) ◽  
pp. 1001-1004 ◽  
Author(s):  
Gâbor Tóth ◽  
Attila Almásy ◽  
László Hazai ◽  
Antal Schnitta ◽  
Gyula Devák
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Diels Alder ◽  
Spectral Parameters ◽  
Magnetic Resonance Studies ◽  
13C Nuclear Magnetic Resonance ◽  
Nuclear Magnetic

The stereochemistry of the adducts of isoquinolin-3(2H)-ones and maleimides was studied and 1H and 13C spectral parameters of the endo and exo stereoisomers were determined. The predominant rotamers generated by rotation about the C(7)—C(7a) and (C1)—C(1′) bonds were identified.

Sign in / Sign up

Export Citation Format

Share Document