Position of protonation of the cresols: Semi-empirical and ab initio calculations

Maurice M. Bursey; Raymond S. Greenberg; Lee G. Pedersen

doi:10.1016/0009-2614(75)80282-X

Position of protonation of the cresols: Semi-empirical and ab initio calculations

Maurice M. Bursey, Raymond S. Greenberg, Lee G. Pedersen

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

STO-3G and INDO calculations on the isomeric cresols and the protonated cresols indicated that protonation occurs most readily para to the hydroxy substituent, as is observed commonly in experimental work.

Original language	English (US)
Pages (from-to)	470-474
Number of pages	5
Journal	Chemical Physics Letters
Volume	36
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(75)80282-X
State	Published - Dec 1 1975
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Position of protonation of the cresols: Semi-empirical and ab initio calculations",

abstract = "STO-3G and INDO calculations on the isomeric cresols and the protonated cresols indicated that protonation occurs most readily para to the hydroxy substituent, as is observed commonly in experimental work.",

author = "Bursey, {Maurice M.} and Greenberg, {Raymond S.} and Pedersen, {Lee G.}",

year = "1975",

month = dec,

day = "1",

doi = "10.1016/0009-2614(75)80282-X",

language = "English (US)",

volume = "36",

pages = "470--474",

journal = "Chemical Physics Letters",

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T1 - Position of protonation of the cresols

T2 - Semi-empirical and ab initio calculations

AU - Bursey, Maurice M.

AU - Greenberg, Raymond S.

AU - Pedersen, Lee G.

PY - 1975/12/1

Y1 - 1975/12/1

N2 - STO-3G and INDO calculations on the isomeric cresols and the protonated cresols indicated that protonation occurs most readily para to the hydroxy substituent, as is observed commonly in experimental work.

AB - STO-3G and INDO calculations on the isomeric cresols and the protonated cresols indicated that protonation occurs most readily para to the hydroxy substituent, as is observed commonly in experimental work.

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U2 - 10.1016/0009-2614(75)80282-X

DO - 10.1016/0009-2614(75)80282-X

M3 - Article

AN - SCOPUS:18844430210

SN - 0009-2614

VL - 36

SP - 470

EP - 474

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4

ER -

Position of protonation of the cresols: Semi-empirical and ab initio calculations

Abstract

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