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Alain Devaquet

Columbia University

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Journal of the Chemical Society, Faraday Transactions | 1980

Influence of unsaturated chromophore excitation on the feasibility and selectivity of adjacent σ bond cleavage

Bernard Bigot; Alain Devaquet; Alain Sevin

The feasibility and selectivity of the cleavage of a σ bond adjacent to an unsaturated CX chromophore are analysed by qualitative theoretical and quantitative ab initio methods. The reasons why the nπ* states are best suited to the cleavage are clearly shown. In the case of asymmetrical systems selectivity is ordered by the relative weight of mixing between the n lone pair and the bonding σ molecular orbitals corresponding to the competing bonds.

Journal of the American Chemical Society | 1976

Torsional potentials of methyl rotors attached to polar linkages

Warren J. Hehre; John A. Pople; Alain Devaquet

Journal of the American Chemical Society | 1969

Intermolecular orbital theory. III. Thermal and photochemical dimerization of unsaturated ketones

Alain Devaquet; Lionel Salem

Journal of the American Chemical Society | 1975

Chemiexcitation mechanims. Role of symmetry and spin-orbit coupling in diradicals

Nicholas J. Turro; Alain Devaquet

Journal of the American Chemical Society | 1976

Conformational studies of 1,3-dienes

Alain Devaquet; Roderick E. Townshend; Warren J. Hehre

Journal of the American Chemical Society | 1978

Avoided crossings in excited states potential energy surfaces

Alain Devaquet; A. Sevin; Bernard Bigot

Journal of the American Chemical Society | 1979

Ab initio SCF calculations on the photochemical behavior of the three-membered rings. 3. Oxirane: ring opening

Bernard Bigot; A. Sevin; Alain Devaquet

Journal of the American Chemical Society | 1981

Natural correlation diagrams. A unifying theoretical basis for analysis of n orbital initiated ketone photoreactions

Bernard Bigot; Alain Devaquet; Nicholas J. Turro

Journal of the American Chemical Society | 1978

Theoretical ab initio SCF investigation of the photochemical behavior of the three-membered rings. 5. Oxaziridine

Bernard Bigot; R. Ponec; A. Sevin; Alain Devaquet

Journal of the American Chemical Society | 1976

Salem diagrams as a device for the elucidation of photochemical reaction mechanisms. Application to the cleavage of cyclic alkanones

Nicholas J. Turro; William E. Farneth; Alain Devaquet

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Bernard Bigot

Columbia University

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Warren J. Hehre

University of California

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Nicholas J. Turro

Columbia University

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Lionel Salem

Harvard University

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John A. Pople

Carnegie Mellon University

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William E. Farneth

DuPont

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