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The McConnell Relation of Newly Modified Indo‐Mo Method
Author(s) -
Chen Cheng
Publication year - 1989
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.198900076
Subject(s) - chemistry , gauss , hyperfine structure , coupling constant , hyperfine coupling , correlation coefficient , open shell , ion , standard deviation , constant (computer programming) , computational chemistry , atomic physics , analytical chemistry (journal) , radical , quantum mechanics , statistics , physics , chromatography , mathematics , organic chemistry , computer science , programming language
Abstract The s‐p separation model INDO‐MO method has been introduced and developed for open and closed shell problems 1–3 In order to demonstrate the importance of σ–π interaction between 2pπ of carbon and 1s of hydrogen in this newly modified MO 1 we apply “McConnell Relation” 4–7 to a linear correlation calculation 122 data points of 1 H 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.