Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/20863
Title: Prediction of 13C nuclear magnetic resonance chemical shifts (∑13Cn) in alkanes and cycloalkanes
Authors: Khadikar, P V
Bajaj, A V
Mandloi, D
Issue Date: Oct-2002
Publisher: NISCAIR-CSIR, India
Abstract: A topological method is described for prediction of 13C NMR chemical shifts (∑13Cn) of alkanes and cycloalkanes using recently introduced PI (Padmakar-Ivan) index and to establish relative potential of PI index compared to Wiener (W) and Szeged (Sz) indices. Regression analysis or the data shows that in the case of alkanes the PI index gives somewhat better results than W, whereas in the case of cycloalkanes neither PI nor W nor Sz are applicable. However, excellent results are obtained when the cycloalkanes are classified into low, middle, and high ring-size.
Page(s): 2065-2067
URI: http://hdl.handle.net/123456789/20863
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.41A(10) [October 2002]

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