An improved statistical approach for conformational analysis from 13C NMR chemical shifts

Chemometrics and Intelligent Laboratory Systems ◽

10.1016/j.chemolab.2021.104416 ◽

2021 ◽

Vol 217 ◽

pp. 104416

Author(s):

Tomás R. Cotos-Yáñez ◽

Ana Pérez-González ◽

Beatriz Iglesias ◽

Luis Muñoz

Keyword(s):

Conformational Analysis ◽

13C Nmr ◽

Statistical Approach ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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Conformational analysis from statistical treatment of 13C NMR chemical shifts

Chemometrics and Intelligent Laboratory Systems ◽

10.1016/j.chemolab.2015.10.009 ◽

2015 ◽

Vol 149 ◽

pp. 132-139 ◽

Cited By ~ 2

Author(s):

Tomás R. Cotos-Yáñez ◽

Patricia García-Domínguez ◽

Beatriz Iglesias ◽

Luis Muñoz

Keyword(s):

Conformational Analysis ◽

13C Nmr ◽

Chemical Shifts ◽

Statistical Treatment ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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Theoretical evidence for the major isomers of fullerene C84 based on 13C NMR chemical shifts

New Journal of Chemistry ◽

10.1039/b004944l ◽

2000 ◽

Vol 24 (10) ◽

pp. 741-743 ◽

Cited By ~ 11

Author(s):

Guangyu Sun ◽

Miklos Kertesz

Keyword(s):

13C Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Theoretical Evidence

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Interpretation of 13C NMR chemical shifts in halomethyl cations. On the importance of spin-orbit coupling and electron correlation

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01425-x ◽

1997 ◽

Vol 265 (1-2) ◽

pp. 55-59 ◽

Cited By ~ 72

Author(s):

Martin Kaupp ◽

Olga L. Malkin ◽

Vladimir G. Malkin

Keyword(s):

13C Nmr ◽

Electron Correlation ◽

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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ChemInform Abstract: Comparative Study of 13C NMR Chemical Shifts of Anisoles and Thioanisoles.

ChemInform ◽

10.1002/chin.199323040 ◽

2010 ◽

Vol 24 (23) ◽

pp. no-no

Author(s):

V. BALIAH ◽

V. PREMASAGAR ◽

M. UMA ◽

A. MANGALAMUDAIYAR

Keyword(s):

Comparative Study ◽

13C Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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ChemInform Abstract: Substituent Influences on the Stability of the Ring and Chain Tautomers in 1,3-O,N-Heterocyclic Systems: Characterization by 13C NMR Chemical Shifts, PM3 Charge Densities, and Isodesmic Reactions

ChemInform ◽

10.1002/chin.200139024 ◽

2010 ◽

Vol 32 (39) ◽

pp. no-no

Author(s):

Kari Neuvonen ◽

Ferenc Fueloep ◽

Helmi Neuvonen ◽

Andreas Koch ◽

Erich Kleinpeter ◽

...

Keyword(s):

13C Nmr ◽

Chemical Shifts ◽

Isodesmic Reactions ◽

Nmr Chemical Shifts ◽

Charge Densities ◽

13C Nmr Chemical Shifts ◽

The Stability

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13C NMR chemical shifts of ovalifoliene and related compounds with the 2,3-seco-alloaromadendrane skeleton: Structure of (+)-9α-acetoxyovalifoliene, a plant growth inhibitor

Phytochemistry ◽

10.1016/0031-9422(81)83028-2 ◽

1981 ◽

Vol 20 (5) ◽

pp. 1065-1068 ◽

Cited By ~ 11

Author(s):

Akihiko Matsuo ◽

Kazunori Atsumi ◽

Kazumi Nadaya ◽

Mitsuru Nakayama ◽

Shûichi Hayashi

Keyword(s):

Plant Growth ◽

13C Nmr ◽

Chemical Shifts ◽

Growth Inhibitor ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Plant Growth Inhibitor ◽

Related Compounds ◽

Skeleton Structure

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13C NMR Chemical Shifts of Heterocycles: 3∗. Empirical Substituent Effects in 2-Halomethyl-2-hydroxy-tetrahydrofurans and -5,6-tetrahydro-4H-pyrans

Spectroscopy Letters ◽

10.1080/00387019608007056 ◽

1996 ◽

Vol 29 (4) ◽

pp. 631-640 ◽

Cited By ~ 2

Author(s):

Marcos A.P. Martins

Keyword(s):

13C Nmr ◽

Chemical Shifts ◽

Substituent Effects ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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A new derivative of dihydroochnaflavone isolated from Luxemburgia species (Ochnaceae) and the complete ¹H and 13C NMR chemical shifts assignments

Revista Brasileira de Farmacognosia ◽

10.1590/s0102-695x2009000100008 ◽

2009 ◽

Vol 19 (1a) ◽

pp. 33-35

Author(s):

Mario G. de Carvalho ◽

Virginia C. Silva ◽

José G. da Rocha Jr

Keyword(s):

13C Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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High Cost-Effectiveness Ratio: GIAO-mPW1PW91/6-31 G(d)//PM7 Scaling Factor for 13C NMR Chemical Shifts Calculation

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2015.4007 ◽

2015 ◽

Vol 12 (9) ◽

pp. 2195-2201 ◽

Cited By ~ 1

Author(s):

Fabio Luiz Paranhos Costa ◽

Ana Carolina Ferreira de Albuquerque ◽

Fernando Martins dos Santos Junior ◽

Mauro Barbosa de Amorim

Keyword(s):

Cost Effectiveness ◽

13C Nmr ◽

Chemical Shifts ◽

Scaling Factor ◽

Cost Effectiveness Ratio ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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An inverse substitutent effect in the 13C NMR chemical shifts for the ethano carbon atoms of phenethyl bromides and dimethylphenethylsulphonium bromides

Tetrahedron Letters ◽

10.1016/s0040-4039(00)91169-9 ◽

1975 ◽

Vol 16 (48) ◽

pp. 4271-4274 ◽

Cited By ~ 8

Author(s):

Leonard F. Blackwell ◽

Paul D. Buckley ◽

Kenneth W. Jolley

Keyword(s):

13C Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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