Fun with Computational Chemistry: Solving Spectral Problems Using Computed 13C NMR Chemical Shifts. A Comparison of Empirical and Quantum Mechanical Methods

David A. Forsyth; Leon J. Tilley; Shawn J. Prevoir

doi:10.1021/ed079p593

Fun with Computational Chemistry: Solving Spectral Problems Using Computed 13C NMR Chemical Shifts. A Comparison of Empirical and Quantum Mechanical Methods

Journal of Chemical Education ◽

10.1021/ed079p593 ◽

2002 ◽

Vol 79 (5) ◽

pp. 593 ◽

Cited By ~ 4

Author(s):

David A. Forsyth ◽

Leon J. Tilley ◽

Shawn J. Prevoir

Keyword(s):

Computational Chemistry ◽

13C Nmr ◽

Chemical Shifts ◽

Quantum Mechanical ◽

Nmr Chemical Shifts ◽

Spectral Problems ◽

13C Nmr Chemical Shifts ◽

Mechanical Methods

Download Full-text

Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

Chemistry - A European Journal ◽

10.1002/1521-3765(20020715)8:14<3233::aid-chem3233>3.0.co;2-0 ◽

2002 ◽

Vol 8 (14) ◽

pp. 3233 ◽

Cited By ~ 150

Author(s):

Giampaolo Barone ◽

Luigi Gomez-Paloma ◽

Dario Duca ◽

Arturo Silvestri ◽

Raffaele Riccio ◽

...

Keyword(s):

Natural Products ◽

13C Nmr ◽

Chemical Shifts ◽

Quantum Mechanical ◽

Structure Validation ◽

Atomic Orbitals ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Giao Calculations

Download Full-text

Structural determination of complex natural products by quantum mechanical calculations of 13C NMR chemical shifts: development of a parameterized protocol for terpenes

Journal of Molecular Modeling ◽

10.1007/s00894-016-3045-6 ◽

2016 ◽

Vol 22 (8) ◽

Cited By ~ 4

Author(s):

Ana Carolina Ferreira de Albuquerque ◽

Daniel Joras Ribeiro ◽

Mauro Barbosa de Amorim

Keyword(s):

Natural Products ◽

13C Nmr ◽

Chemical Shifts ◽

Quantum Mechanical ◽

Structural Determination ◽

Quantum Mechanical Calculations ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text