Conformational Effects on 13C-NMR Chemical Shifts of an Amorphous Polymer: An ab Initio Study by the IGLO Method

R. Born; H. W. Spiess; W. Kutzelnigg; U. Fleischer; M. Schindler

doi:10.1021/ma00084a035

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

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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

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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

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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

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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

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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

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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

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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

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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

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Influence of Systematic Variations of Molecular Geometries of Small Hydrocarbons on ab initio HF/6-31G* and 6-311G* GIAO Calculated 1H and 13C NMR Chemical Shifts

The Open Magnetic Resonance Journal ◽

10.2174/1874769800801010032 ◽

2008 ◽

Vol 1 (1) ◽

pp. 32-53

Author(s):

Thomas Zuschneid ◽

Guenter Haefelinger

Keyword(s):

Ab Initio ◽

13C Nmr ◽

Chemical Shifts ◽

1H And 13C Nmr ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Ab Initio Hf

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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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