How regioisomeric fullerene C60 bis-cycloadducts can be distinguished with 13C NMR? Quantum-chemical assessment and empirical correction

2019 ◽  
Vol 1158 ◽  
pp. 1-7
Author(s):  
Arthur R. Tulyabaev ◽  
Leonard M. Khalilov
Keyword(s):  
13C Nmr ◽  
Quantum Chemical ◽  
Fullerene C60 ◽  
Empirical Correction ◽  
Chemical Assessment

A quantum chemical study of the isomers of bis(methano)fullerene, C60(CH2)2

1997 ◽  
Vol 91 (3) ◽  
pp. 561-566 ◽  
Author(s):  
CELESTE M. ROHLFING ◽  
PAUL A. CAHILL
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Fullerene C60

Viability of pyrite pulled metabolism in the ‘iron-sulfur world’ theory: Quantum chemical assessment

2011 ◽  
Vol 75 (7) ◽  
pp. 1933-1941 ◽  
Author(s):  
Andrea Michalkova ◽  
Yana Kholod ◽  
Dmytro Kosenkov ◽  
Leonid Gorb ◽  
Jerzy Leszczynski
Keyword(s):  
Quantum Chemical ◽  
Iron Sulfur ◽  
World Theory ◽  
Chemical Assessment

ChemInform Abstract:13C NMR in Fullerene Chemistry: Structure/Shift Relationship and Quantum-Chemical Predictions

ChemInform ◽  
2015 ◽  
Vol 46 (44) ◽  
pp. no-no
Author(s):  
Arthur R. Tulyabaev ◽  
Leonard M. Khalilov
Keyword(s):  
13C Nmr ◽  
Quantum Chemical

ChemInform Abstract: High-Resolution 13C NMR in Alkali Intercalated Fullerene C60

ChemInform ◽  
2010 ◽  
Vol 26 (1) ◽  
pp. no-no
Author(s):  
J. REICHENBACH ◽  
F. RACHDI ◽  
I. LUK'YANCHUK ◽  
M. RIBET ◽  
G. ZIMMER ◽  
...  
Keyword(s):  
High Resolution ◽  
13C Nmr ◽  
Fullerene C60

Organoboranes and tetraorganoborates studied by 11B and 13C NMR spectroscopy and DFT calculations

2015 ◽  
Vol 70 (6) ◽  
pp. 421-424 ◽  
Author(s):  
Bernd Wrackmeyer
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
13C Nmr ◽  
Quantum Chemical ◽  
13C Nmr Spectroscopy ◽  
Coupling Constants ◽  
Line Widths ◽  
Nmr Signals ◽  
C Nmr ◽  
Extract Information

AbstractCare should be taken on recording the sometimes elusive 13C NMR signals for boron-bonded carbon atoms, since it is easy to extract information about coupling constants 1J(13C,11B) by measuring the respective line widths of 13C(B-C) and 11B NMR signals. This information can be confirmed by quantum-chemical calculations [B3LYP (6-311+G(d,p) level of theory] of nJ(13C,11B) in organoboranes and tetraorganoborates. For the latter, the signs for n = 2, 3, 4 were experimentally determined.

Quantum chemical assessment of the possibility of soliton switching

1985 ◽  
Vol 32 (4) ◽  
pp. 2731-2732 ◽  
Author(s):  
Kazuyoshi Tanaka ◽  
Shozo Yamanaka ◽  
Tsuneaki Koike ◽  
Tokio Yamabe
Keyword(s):  
Quantum Chemical ◽  
Chemical Assessment ◽  
Soliton Switching

Quantum chemical interpretation of 13C NMR spectra of adsorbed molecules

1980 ◽  
Vol 100 (3) ◽  
pp. 541-554 ◽  
Author(s):  
D. Deininger ◽  
D. Michel ◽  
D. Heidrich
Keyword(s):  
13C Nmr ◽  
Quantum Chemical ◽  
Nmr Spectra ◽  
13C Nmr Spectra ◽  
Adsorbed Molecules
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