Ab Initio and Density Functional Theory Study of the Geometry and Reactivity of Benzyne, 3-Fluorobenzyne, 4-Fluorobenzyne, and 4,5-Didehydropyrimidine
- 25 June 1998
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 102 (29), 5944-5950
- https://doi.org/10.1021/jp9807064
Abstract
No abstract availableKeywords
This publication has 57 references indexed in Scilit:
- Acidity of Zeolites and Silanols: Study of the Influence of Size and Softness of the Global System on the Electronegativity−Softness Competition in Halogenated Model SystemsThe Journal of Physical Chemistry A, 1997
- Acidity of first‐ and second‐row hydrides: Effects of electronegativity and hardnessInternational Journal of Quantum Chemistry, 1995
- CCSD(T) Investigation of the Bergman Cyclization of Enediyne. Relative Stability of o-, m-, and p-DidehydrobenzeneJournal of the American Chemical Society, 1994
- Quantum-Chemical Study of the Acidity of Substituted Acetic Acids with Density Functional Theory Based DescriptorsThe Journal of Physical Chemistry, 1994
- Quantum Chemical Study of the Influence of Isomorphous Substitution on the Catalytic Activity of Zeolites: An Evaluation of Reactivity IndexesThe Journal of Physical Chemistry, 1994
- A multiconfigurational SCF and correlation-consistent CI study of the structures, stabilities, and singlet-triplet splittings of o-, m-, and p-benzyneJournal of the American Chemical Society, 1993
- CI calculations on didehydrobenzenes predict heats of formation for the meta and para isomers that are substantially higher than previous experimental valuesJournal of the American Chemical Society, 1993
- The ~X1A1 and ~a3B2 states of o-benzyne: a theoretical characterization of equilibrium geometries, harmonic vibrational frequencies, and the singlet-triplet energy gapJournal of the American Chemical Society, 1989
- Hard and Soft Acids and BasesJournal of the American Chemical Society, 1963
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934