Abstract
AbstractThe s‐p separation model INDO‐MO method has been introduced and developed for open and closed shell problems1–3 In order to demonstrate the importance of σ–π interaction between 2pπ of carbon and 1s of hydrogen in this newly modified MO1 we apply “McConnell Relation”4–7 to a linear correlation calculation 122 data points of 1H hyperfine coupling constant in the cases of free radicals and ions with π type SOMO (singly occupied molecular orbital). The calculated McConnell constant, Q, is equal to −24.6 gauss. The standard deviation and correlation coefficient of this statistical treatment are 1.011 gauss and 0.980, respectively. Most of the results in this calculation are reasonable.
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