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• W2038853857 abstract "Abstract The structural consequences of proton transfer in complexes of phenol ( 1 ), 2,6‐dichlorophenol ( 2 ), 4‐nitrophenol ( 3 ) and 2,6‐dichloro‐4‐nitrophenol ( 4 ) with pyridine were analyzed on the basis of results of B3LYP/6–31G** calculations. Three methods of describing the progress of proton transfer are proposed: the O—H [ d (OH)] and C—O [ d (CO)] bond lengths and the fraction X PT of the proton transfer form, calculated from the values of the dipole moments. The d (OH) parameter reveals behaviour near to X PT and can be used as a universal measure of the degree of proton transfer. The d (CO) parameter gives nearly linear dependences for various structural parameters, but independent estimation of the specific effects of the substituents is necessary, as separate correlations for each complex are found. A role of resonance interaction in systems containing a p ‐NO 2 substituent is demonstrated. Copyright © 2005 John Wiley & Sons, Ltd." @default.
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• W2038853857 date "2005-05-20" @default.
• W2038853857 modified "2023-10-16" @default.
• W2038853857 title "Structural modifications resulting from proton transfer in complexes of phenols with pyridine" @default.
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• W2038853857 doi "https://doi.org/10.1002/poc.948" @default.
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