Organic Peracids: A Structural Puzzle for 17O NMR and Ab Initio Chemical Shift Calculations

Franca Castiglione; Alberto Baggioli; Attilio Citterio; Andrea Mele; Guido Raos

doi:10.1021/jp210679y

Organic Peracids: A Structural Puzzle for 17O NMR and Ab Initio Chemical Shift Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp210679y ◽

2012 ◽

Vol 116 (7) ◽

pp. 1814-1819 ◽

Cited By ~ 7

Author(s):

Franca Castiglione ◽

Alberto Baggioli ◽

Attilio Citterio ◽

Andrea Mele ◽

Guido Raos

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

17O Nmr ◽

Chemical Shift Calculations

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Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

10.1063/1.3108368 ◽

2009 ◽

Cited By ~ 2

Author(s):

Satoshi Yokojima ◽

Qi Gao ◽

Shinichiro Nakamura ◽

Dong-Qing Wei ◽

Xi-Jun Wang

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Molecular Orbitals ◽

Nmr Chemical Shift ◽

Chemical Shift Calculations

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Combined application of 2D NMR correlation methods and ab initio chemical shift calculations to the structure determination of new heterocyclic compounds

Russian Chemical Bulletin ◽

10.1007/s11172-006-0580-9 ◽

2006 ◽

Vol 55 (12) ◽

pp. 2256-2264 ◽

Cited By ~ 3

Author(s):

A. A. Balandina ◽

V. A. Mamedov ◽

E. A. Khafizova ◽

Sh. K. Latypov

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Structure Determination ◽

Heterocyclic Compounds ◽

2D Nmr ◽

Combined Application ◽

Correlation Methods ◽

Chemical Shift Calculations

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Application and evaluation of ab initio chemical shift calculations for boranes and carboranes. How reliable are "accurate" experimental structures?

Journal of the American Chemical Society ◽

10.1021/ja00028a013 ◽

1992 ◽

Vol 114 (2) ◽

pp. 477-491 ◽

Cited By ~ 134

Author(s):

Michael Buehl ◽

Paul v. R. Schleyer

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Chemical Shift Calculations

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Ab Initio Quantum-Mechanical Chemical-Shift Calculations for the 29Si Nucleus in a Variety of Compounds

Journal of Magnetic Resonance Series A ◽

10.1006/jmra.1993.1151 ◽

1993 ◽

Vol 103 (2) ◽

pp. 188-190 ◽

Cited By ~ 13

Author(s):

J.F. Hinton ◽

P.L. Guthrie ◽

P. Pulay ◽

K. Wolinski

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Quantum Mechanical ◽

29Si Nucleus ◽

Chemical Shift Calculations

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Ab initio NMR chemical-shift calculations based on the combined fragmentation method

Physical Chemistry Chemical Physics ◽

10.1039/c3cp50406a ◽

2013 ◽

Vol 15 (20) ◽

pp. 7541 ◽

Cited By ~ 24

Author(s):

Hwee-Jia Tan ◽

Ryan P. A. Bettens

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Nmr Chemical Shift ◽

Chemical Shift Calculations

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Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment

Chemical Physics Letters ◽

10.1016/j.cplett.2007.07.103 ◽

2007 ◽

Vol 445 (4-6) ◽

pp. 331-339 ◽

Cited By ~ 44

Author(s):

Qi Gao ◽

Satoshi Yokojima ◽

Toshiyuki Kohno ◽

Toyokazu Ishida ◽

Dmitri G. Fedorov ◽

...

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Molecular Orbitals ◽

Nmr Chemical Shift ◽

Chemical Shift Calculations

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Application of the Systematic Molecular Fragmentation by Annihilation Method to ab Initio NMR Chemical Shift Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b09565 ◽

2018 ◽

Vol 122 (46) ◽

pp. 9135-9141 ◽

Cited By ~ 5

Author(s):

Rika Kobayashi ◽

Roger D. Amos ◽

David M. Reid ◽

Michael A. Collins

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Nmr Chemical Shift ◽

Molecular Fragmentation ◽

Chemical Shift Calculations

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A structural study of peptides and proteins containing l-alanine residues by 13C NMR spectroscopy combined with ab initio chemical shift calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(93)07864-s ◽

1994 ◽

Vol 317 (1-2) ◽

pp. 119-129 ◽

Cited By ~ 20

Author(s):

Naoki Asakawa ◽

Hiromichi Kurosu ◽

Isao Ando ◽

Akira Shoji ◽

Takuo Ozaki

Keyword(s):

Nmr Spectroscopy ◽

Chemical Shift ◽

Ab Initio ◽

Structural Study ◽

13C Nmr ◽

13C Nmr Spectroscopy ◽

Chemical Shift Calculations

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Correction of erroneously packed protein's side chains in the NMR structure based on ab initio chemical shift calculations

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02553a ◽

2014 ◽

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pp. 18163 ◽

Cited By ~ 5

Author(s):

Tong Zhu ◽

John Z. H. Zhang ◽

Xiao He

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Nmr Structure ◽

Side Chains ◽

Chemical Shift Calculations

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Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals and Locally Dense Basis Sets

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b09190 ◽

2016 ◽

Vol 120 (44) ◽

pp. 8907-8915 ◽

Cited By ~ 10

Author(s):

Roger Amos ◽

Rika Kobayashi

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Molecular Orbitals ◽

Basis Sets ◽

Nmr Chemical Shift ◽

Dense Basis ◽

Chemical Shift Calculations

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