Computational calculation of absolute aqueous pK(a) values for phenols

ID Cunningham; K Bhaila; DC Povey

doi:10.1016/j.comptc.2013.06.031

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Computational calculation of absolute aqueous pK(a) values for phenols

Journal article

Peer reviewed

Computational calculation of absolute aqueous pK(a) values for phenols

ID Cunningham, K Bhaila and DC Povey

COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol.1019, pp.55-60

01/09/2013

DOI: https://doi.org/10.1016/j.comptc.2013.06.031

Abstract

Science & Technology

Physical Sciences

Chemistry

Physical

Chemistry

CHEMISTRY

PHYSICAL

Computational chemistry

Physical organic chemistry

Aqueous acidity

Phenols

PRINCIPLES-BASED METHOD

DOUBLE-RESONANCE SPECTROSCOPY

SOLVATION FREE-ENERGIES

COSMO-RS

OXIDATION POTENTIALS

SUBSTITUTED PHENOLS

ORGANIC-MOLECULES

CONTINUUM MODEL

ACIDS

ACETONITRILE

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Title: Computational calculation of absolute aqueous pK(a) values for phenols
Creators: ID Cunningham
K Bhaila
DC Povey
Publication Details: COMPUTATIONAL AND THEORETICAL CHEMISTRY, Vol.1019, pp.55-60
Publisher: ELSEVIER SCIENCE BV
Date published: 01/09/2013
Date submitted: 17/05/2017
Identifiers: 99513548702346
Academic Unit: University of Surrey
Language: English
Resource Type: Journal article

Computational calculation of absolute aqueous pK(a) values for phenols

Abstract

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