Principal Component Regression with Chemical Shift Increments. I. p-Disubstituted Benzenes and 2-Naphthyl Derivatives

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Title:Principal Component Regression with Chemical Shift Increments. I. p-Disubstituted Benzenes and 2-Naphthyl Derivatives
Creators:
Holík, Miroslav
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 61, 5, pp. 713-725
Uncontrolled Keywords:<sup>13</sup>C NMR substituent chemical shifts, Chemical shift increments, Linear transformation, Multivariable regression analysis, Principal component regression

Abstract

Prediction of <sup>13</sup>C substituent chemical shifts in 14 series of <i>para</i>-disubstituted benzenes and in 2-substituted naphthalenes was based on principal component regression with chemical shift increments for the <i>ipso</i>, <i>ortho</i>, <i>meta </i>and <i>para </i>position of monosubstituted benzenes. Mean-centered matrix of shift increments was submitted to singular value decomposition and principal component regression was used for the projection of the investigated substituent chemical shifts and for the calculation of regression coefficients. Residual standard deviation between experimental and fitted values in <i>para</i>-disubstituted benzenes was in agreement with absolute values of "an electron demand" of substituents. Inspection of the regression parameters revealed that for the prediction of chemical shifts in 2-substituted naphthalenes the combination of chemical shift increments was better than the use of single increments. It is believed that the presented procedure is general and can be used for other aromatic or heteroaromatic systems.

Title:Principal Component Regression with Chemical Shift Increments. I. p-Disubstituted Benzenes and 2-Naphthyl Derivatives
Creators:
Holík, Miroslav
Uncontrolled Keywords:<sup>13</sup>C NMR substituent chemical shifts, Chemical shift increments, Linear transformation, Multivariable regression analysis, Principal component regression
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:61
Number:5
Page Range:pp. 713-725
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19960713UNSPECIFIED
ID Code:971
Item Type:Article
Deposited On:06 Feb 2009 17:05
Last Modified:06 Feb 2009 16:05

Citation

Holík, Miroslav (1996) Principal Component Regression with Chemical Shift Increments. I. p-Disubstituted Benzenes and 2-Naphthyl Derivatives. Collection of Czechoslovak Chemical Communications, 61 (5). pp. 713-725. ISSN 0010-0765

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