Evaluation of AM1 calculated proton affinities and deprotonation enthalpies

Evaluation of AM1 calculated proton affinities and deprotonation enthalpies

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Bibliographic Details
Published in:Journal of the American Chemical Society Vol. 108; no. 25; pp. 8075 - 8086
Main Authors: Dewar, Michael J. S, Dieter, Kenneth M
Format: Journal Article
Language:English
Published: Washington, DC American Chemical Society 01-12-1986
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)
Proton affinity
Theoretical study
Semiempirical method
Thermodynamic properties
Heat of formation
Intramolecular hydrogen bond
Organic compounds
Deprotonation
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Description
Bibliography:ark:/67375/TPS-7MGXVN5P-3
istex:AA9E836B8143ACE6AB8A6685C87EE52F3FB11E3C
ISSN:0002-7863
1520-5126
DOI:10.1021/ja00285a033