Quantum vs. classical models of the nitro group for proton chemical shift calculations and conformational analysis

2005 ◽  
Vol 26 (4) ◽  
pp. 389-398 ◽  
Author(s):  
Mehdi Mobli ◽  
Raymond J. Abraham
Keyword(s):  
Chemical Shift ◽  
Conformational Analysis ◽  
Nitro Group ◽  
Proton Chemical Shift ◽  
Classical Models ◽  
Chemical Shift Calculations

The use of chemical shift calculations in the conformational analysis of substituted benzenes

2019 ◽  
Vol 43 (14) ◽  
pp. 5382-5394 ◽  
Author(s):  
Raymond J. Abraham ◽  
M. Ashley Cooper
Keyword(s):  
Chemical Shift ◽  
Conformational Analysis ◽  
Organic Compounds ◽  
Chemical Shifts ◽  
Electron Densities ◽  
Substituted Benzenes ◽  
Chemical Shift Calculations

MM/QM calculations of 13C chemical shifts can determine the conformations and electron densities in organic compounds.

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

2009 ◽  
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

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

2012 ◽  
Vol 116 (7) ◽  
pp. 1814-1819 ◽  
Author(s):  
Franca Castiglione ◽  
Alberto Baggioli ◽  
Attilio Citterio ◽  
Andrea Mele ◽  
Guido Raos
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
17O Nmr ◽  
Chemical Shift Calculations

Comprehensive Strategy for Proton Chemical Shift Prediction: Linear Prediction with Nonlinear Corrections

2014 ◽  
Vol 54 (2) ◽  
pp. 419-430 ◽  
Author(s):  
Reino Laatikainen ◽  
Tommi Hassinen ◽  
Juuso Lehtivarjo ◽  
Mika Tiainen ◽  
Juha Jungman ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Linear Prediction ◽  
Proton Chemical Shift ◽  
Comprehensive Strategy ◽  
Chemical Shift Prediction
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