A factorial design analysis of wave functions to be used in calculations of NMR parameters of ketones-Reference-Cited by-同舟云学术

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A factorial design analysis of wave functions to be used in calculations of NMR parameters of ketones

Published:2004-12 Issue:1-3 Volume:712 Page:91-100
ISSN:0166-1280
Container-title:Journal of Molecular Structure: THEOCHEM
language:en
Short-container-title:Journal of Molecular Structure: THEOCHEM

Author:

Gauze Gisele F.,Pontes Rodrigo M.,Basso Ernani A.

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference30 articles.

1. Basic One- and Two-dimensional NMR Spectroscopy;Friebolin,1993

2. Organic Structure Analysis;Crews,1998

3. Organic Structural Spectroscopy;Lambert,1998

4. Stereochemistry of Organic Compounds;Eliel,1994

5. Axial/equatorial proportions for 2-substituted cyclohexanones

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1. Computation of 3JHH coupling constants with a combination of density functional theory and semiempirical calculations. Application to complex molecules;Computational and Theoretical Chemistry;2012-12

2. Levels of theory modifications and their effects on 1JCH SSCCs calculations: A factorial design analysis;Computational and Theoretical Chemistry;2011-03

3. A survey of wave function effects on theoretical calculation of gas phase 19F NMR chemical shifts using factorial design;Journal of Fluorine Chemistry;2010-01

4. Prediction of gas-phase13C nuclear magnetic shielding constants using ONIOM and optimally selected basis functions;Concepts in Magnetic Resonance Part A;2008-11

5. Theoretical Evidence for the Nucleophilic Addition of Sulfur Dioxide to 1,2-Bridged Chloronium and Bromonium Ions;The Journal of Organic Chemistry;2008-08-20

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