A computationally feasible quantum chemical model for 13C NMR chemical shifts of PCB-derived carboxylic acids

Chemosphere ◽

10.1016/j.chemosphere.2005.04.105 ◽

2006 ◽

Vol 62 (3) ◽

pp. 368-374 ◽

Author(s):

Erkki Kolehmainen ◽

Kari Tuppurainen ◽

Svetlana A. Lanina ◽

Elina Sievänen ◽

Katri Laihia ◽

...

Keyword(s):

Carboxylic Acids ◽

13C Nmr ◽

Quantum Chemical ◽

Chemical Shifts ◽

Chemical Model ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Quantum Chemical Model

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ChemInform Abstract: Acetal Formation from Formylthiophene-2-carboxylic Acids and Recalculation of σ1 and σR Substituent Constants of the Acetal Group by 13C NMR Chemical Shifts.

10.1002/chin.198911148 ◽

1989 ◽

Vol 20 (11) ◽

Author(s):

L. LAMARTINA ◽

R. NOTO ◽

C. ARNONE

Keyword(s):

Carboxylic Acids ◽

13C Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Substituent Constants ◽

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Quantum-chemical calculations of NMR chemical shifts of organic molecules: XII. Calculation of the 13C NMR chemical shifts of fluoromethanes at the DFT level

Russian Journal of Organic Chemistry ◽

10.1134/s107042801402002x ◽

2014 ◽

Vol 50 (2) ◽

pp. 160-164 ◽

Author(s):

S. V. Fedorov ◽

Yu. Yu. Rusakov ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

13C Nmr ◽

Quantum Chemical ◽

Organic Molecules ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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Relativistic effect of iodine in 13C NMR chemical shifts of iodomethanes from quantum chemical calculations within the framework of the full four-component relativistic Dirac—Coulomb scheme

Russian Chemical Bulletin ◽

10.1007/s11172-015-1221-y ◽

2015 ◽

Vol 64 (12) ◽

pp. 2756-2762 ◽

Author(s):

D. O. Samultsev ◽

Yu. Yu. Rusakov ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

13C Nmr ◽

Quantum Chemical ◽

Relativistic Effect ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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Hydrogen Bond Geometries and Proton Tautomerism of Homoconjugated Anions of Carboxylic Acids Studied via H/D Isotope Effects on 13C NMR Chemical Shifts

The Journal of Physical Chemistry A ◽

10.1021/jp304943h ◽

2012 ◽

Vol 116 (46) ◽

pp. 11180-11188 ◽

Author(s):

Jing Guo ◽

Peter M. Tolstoy ◽

Benjamin Koeppe ◽

Nikolai S. Golubev ◽

Gleb S. Denisov ◽

...

Keyword(s):

Hydrogen Bond ◽

Carboxylic Acids ◽

13C Nmr ◽

Chemical Shifts ◽

Isotope Effects ◽

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 ◽

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 ◽

Author(s):

Martin Kaupp ◽

Olga L. Malkin ◽

Vladimir G. Malkin

Keyword(s):

13C Nmr ◽

Electron Correlation ◽

Chemical Shifts ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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

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

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 ◽

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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 ◽

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 ◽

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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