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Correlation of experimental and ab initio 13C-NMR chemical shifts for monomeric lignin model compounds
Journal of Molecular Structure THEOCHEM
◽
10.1016/s0166-1280(99)00389-9
◽
2000
◽
Vol 505
(1-3)
◽
pp. 257-267
◽
Cited By ~ 8
Author(s):
T Elder
Keyword(s):
Ab Initio
◽
13C Nmr
◽
Chemical Shifts
◽
Model Compounds
◽
Lignin Model Compounds
◽
Nmr Chemical Shifts
◽
13C Nmr Chemical Shifts
◽
Lignin Model
Download Full-text
Related Documents
Cited By
References
13C NMR chemical shifts of polyisobutylene end groups and related model compounds
Polymer Bulletin
◽
10.1007/bf01033104
◽
1990
◽
Vol 23
(6)
◽
pp. 597-603
◽
Cited By ~ 11
Author(s):
Sandor Nemes
◽
Jiaoshi Si
◽
Joseph P. Kennedy
Keyword(s):
13C Nmr
◽
Chemical Shifts
◽
Model Compounds
◽
Nmr Chemical Shifts
◽
Related Model
◽
13C Nmr Chemical Shifts
◽
End Groups
Download Full-text
Solvation of an acetonitrile molecule in benzene studied by 1H and 13C NMR chemical shifts and ab initio SCF calculations
Journal of Molecular Liquids
◽
10.1016/0167-7322(90)80020-k
◽
1990
◽
Vol 45
(1-2)
◽
pp. 109-113
◽
Cited By ~ 4
Author(s):
K. Jackowski
Keyword(s):
Ab Initio
◽
13C Nmr
◽
Chemical Shifts
◽
1H And 13C Nmr
◽
Acetonitrile Molecule
◽
Nmr Chemical Shifts
◽
13C Nmr Chemical Shifts
◽
Scf Calculations
Download Full-text
Origin of the additive relationship for 13C NMR chemical shifts of alkanes as studied by ab initio GIAO calculations
Journal of the Chemical Society Perkin Transactions 2
◽
10.1039/p29930001535
◽
1993
◽
pp. 1535
◽
Cited By ~ 4
Author(s):
Fumio Imashiro
◽
Yuji Masuda
◽
Masaru Honda
◽
Shigeru Obara
Keyword(s):
Ab Initio
◽
13C Nmr
◽
Chemical Shifts
◽
Nmr Chemical Shifts
◽
13C Nmr Chemical Shifts
◽
Giao Calculations
Download Full-text
Corrigendum to “Comparison of epimeric methyl lithocholate and methyl iso-lithocholate molecules: Single crystal X-ray structure of methyl lithocholate, ab initio HF/6-31G* optimized structures and experimental and calculated DFT/B3LYP 13C NMR chemical shifts” [J. Molstruc. 649 (2003) 207–218]
Journal of Molecular Structure
◽
10.1016/s0022-2860(03)00499-x
◽
2003
◽
Vol 657
(1-3)
◽
pp. 405-406
Author(s):
E. Virtanen
◽
M. Nissinen
◽
R. Suontamo
◽
J. Tammine
◽
E. Kolehmainen
Keyword(s):
Single Crystal
◽
Ab Initio
◽
13C Nmr
◽
Chemical Shifts
◽
X Ray
◽
Nmr Chemical Shifts
◽
13C Nmr Chemical Shifts
◽
Ab Initio Hf
Download Full-text
Complete 13C NMR Chemical Shifts Assignment for Cholesterol Crystals by Combined CP-MAS Spectral Editing and ab Initio GIPAW Calculations with Dispersion Forces
The Journal of Physical Chemistry A
◽
10.1021/jp3019974
◽
2012
◽
Vol 116
(14)
◽
pp. 3765-3769
◽
Cited By ~ 24
Author(s):
Emine Küçükbenli
◽
Kanchan Sonkar
◽
Neeraj Sinha
◽
Stefano de Gironcoli
Keyword(s):
Ab Initio
◽
13C Nmr
◽
Chemical Shifts
◽
Dispersion Forces
◽
Spectral Editing
◽
Cholesterol Crystals
◽
Nmr Chemical Shifts
◽
13C Nmr Chemical Shifts
Download Full-text
13C NMR Spectroscopic Studies of Phenylcoumaran and 1,2-Diarylpropane Type Lignin Model Compounds. Part 2. Substituent Effects on13C Chemical Shifts of Aromatic Carbons
Holzforschung
◽
10.1515/hfsg.1992.46.1.39
◽
1992
◽
Vol 46
(1)
◽
pp. 39-46
◽
Cited By ~ 8
Author(s):
Tetsuo Miyakoshi
◽
Chen-Loung Chen
Keyword(s):
13C Nmr
◽
Chemical Shifts
◽
Substituent Effects
◽
Spectroscopic Studies
◽
Model Compounds
◽
Lignin Model Compounds
◽
Lignin Model
Download Full-text
Tacticity-Dependent 13C NMR Chemical Shifts for Poly(vinyl alcohol) Models Studied by ab Initio Gauge-Included Atomic Orbital Calculations
Macromolecules
◽
10.1021/ma00112a032
◽
1995
◽
Vol 28
(8)
◽
pp. 2840-2844
◽
Cited By ~ 7
Author(s):
Fumio Imashiro
◽
Shigeru Obara
Keyword(s):
Ab Initio
◽
13C Nmr
◽
Vinyl Alcohol
◽
Chemical Shifts
◽
Atomic Orbital
◽
Poly Vinyl Alcohol
◽
Nmr Chemical Shifts
◽
13C Nmr Chemical Shifts
Download Full-text
Ab Initio Study of 13C NMR Chemical Shifts for the Chromophores of Rhodopsin and Bacteriorhodopsin. 1. Theoretical Estimation of Their Ring-Chain Conformations
Journal of the American Chemical Society
◽
10.1021/ja00083a044
◽
1994
◽
Vol 116
(4)
◽
pp. 1537-1545
◽
Cited By ~ 14
Author(s):
Mitsuhito Wada
◽
Minoru Sakurai
◽
Yoshio Inoue
◽
Yusuke Tamura
◽
Yoichi Watanabe
Keyword(s):
Ab Initio
◽
13C Nmr
◽
Chemical Shifts
◽
Ab Initio Study
◽
Theoretical Estimation
◽
Nmr Chemical Shifts
◽
13C Nmr Chemical Shifts
◽
Chain Conformations
Download Full-text
Comparison of epimeric methyl lithocholate and methyl iso-lithocholate molecules: single crystal X-ray structure of methyl lithocholate, ab initio HF/6-31G* optimized structures and experimental and calculated DFT/B3LYP 13C NMR chemical shifts
Journal of Molecular Structure
◽
10.1016/s0022-2860(02)00476-3
◽
2003
◽
Vol 649
(3)
◽
pp. 207-218
◽
Cited By ~ 6
Author(s):
E Virtanen
◽
M Nissinen
◽
R Suontamo
◽
J Tamminen
◽
E Kolehmainen
Keyword(s):
Single Crystal
◽
Ab Initio
◽
13C Nmr
◽
Chemical Shifts
◽
X Ray
◽
Nmr Chemical Shifts
◽
13C Nmr Chemical Shifts
◽
Ab Initio Hf
Download Full-text
Conformational Effects on 13C-NMR Chemical Shifts of an Amorphous Polymer: An ab Initio Study by the IGLO Method
Macromolecules
◽
10.1021/ma00084a035
◽
1994
◽
Vol 27
(6)
◽
pp. 1500-1504
◽
Cited By ~ 14
Author(s):
R. Born
◽
H. W. Spiess
◽
W. Kutzelnigg
◽
U. Fleischer
◽
M. Schindler
Keyword(s):
Ab Initio
◽
13C Nmr
◽
Chemical Shifts
◽
Amorphous Polymer
◽
Ab Initio Study
◽
Nmr Chemical Shifts
◽
13C Nmr Chemical Shifts
◽
Conformational Effects
Download Full-text
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