Additions and Corrections: Molecular Orbital Studies of the Protonation of the Methylanisoles (J. Am. Chem. Soc. (1976) 98(14) (4061–4064) (10.1021/ja00430a007))

Raymond S. Greenberg; Maurice M. Bursey; Lee G. Pedersen; William Rand Kenan

doi:10.1021/ja00441a603

Additions and Corrections: Molecular Orbital Studies of the Protonation of the Methylanisoles (J. Am. Chem. Soc. (1976) 98(14) (4061–4064) (10.1021/ja00430a007))

Raymond S. Greenberg, Maurice M. Bursey, Lee G. Pedersen, William Rand Kenan

Research output: Contribution to journal › Comment/debate › peer-review

Abstract

A geometry error for the neutrals has been corrected. Energy values should be: o-methylanisole, −378.884 38 au; mmethylanisole, −378.885 14; p-methylanisole, −378.884 21. The uncorrected proton affinities, by comparison with the energies of the most stable protonated forms, are 245.3,249.7, and 246.7 kcal/mol, respectively. As the text indicates, these values must be expected to be larger than experimental values. We thank Professor Warren J. Hehre for pointing out the discrepancy in our original results.

Original language	English (US)
Pages (from-to)	8295
Number of pages	1
Journal	Journal of the American Chemical Society
Volume	98
Issue number	25
DOIs	https://doi.org/10.1021/ja00441a603
State	Published - Dec 1 1976
Externally published	Yes

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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Additions and Corrections: Molecular Orbital Studies of the Protonation of the Methylanisoles (J. Am. Chem. Soc. (1976) 98(14) (4061–4064) (10.1021/ja00430a007)). / Greenberg, Raymond S.; Bursey, Maurice M.; Pedersen, Lee G. et al.
In: Journal of the American Chemical Society, Vol. 98, No. 25, 01.12.1976, p. 8295.

Research output: Contribution to journal › Comment/debate › peer-review

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abstract = "A geometry error for the neutrals has been corrected. Energy values should be: o-methylanisole, −378.884 38 au; mmethylanisole, −378.885 14; p-methylanisole, −378.884 21. The uncorrected proton affinities, by comparison with the energies of the most stable protonated forms, are 245.3,249.7, and 246.7 kcal/mol, respectively. As the text indicates, these values must be expected to be larger than experimental values. We thank Professor Warren J. Hehre for pointing out the discrepancy in our original results.",

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AU - Kenan, William Rand

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N2 - A geometry error for the neutrals has been corrected. Energy values should be: o-methylanisole, −378.884 38 au; mmethylanisole, −378.885 14; p-methylanisole, −378.884 21. The uncorrected proton affinities, by comparison with the energies of the most stable protonated forms, are 245.3,249.7, and 246.7 kcal/mol, respectively. As the text indicates, these values must be expected to be larger than experimental values. We thank Professor Warren J. Hehre for pointing out the discrepancy in our original results.

AB - A geometry error for the neutrals has been corrected. Energy values should be: o-methylanisole, −378.884 38 au; mmethylanisole, −378.885 14; p-methylanisole, −378.884 21. The uncorrected proton affinities, by comparison with the energies of the most stable protonated forms, are 245.3,249.7, and 246.7 kcal/mol, respectively. As the text indicates, these values must be expected to be larger than experimental values. We thank Professor Warren J. Hehre for pointing out the discrepancy in our original results.

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Additions and Corrections: Molecular Orbital Studies of the Protonation of the Methylanisoles (J. Am. Chem. Soc. (1976) 98(14) (4061–4064) (10.1021/ja00430a007))

Abstract

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