Valence bond diagrams and chemical reactivity.

S. Shaik, A. Shurki, Angew. Chem., Int. Ed. Engl., 1999, 38, 587.

Key Words:
avoided crossing/reaction mechanisms/selection rules/transition states/valence bond diagrams/TRANSITION-STATE STRUCTURE/CURVE-CROSSING DIAGRAMS/BARRIER HYDROGEN-BONDS/DIELS-ALDER REACTION/NUCLEOPHILIC-SUBSTITUTION REACTIONS/DISSOCIATIVE ELECTRON-TRANSFER/PARA-BENZOQUINONE DERIVATIVES/RADICAL-ADDITION-REACTIONS/HYDRIDE-TRANSFER REACTIONS/POTENTIAL-ENERGY SURFACE



A different story of pi-delocalization - The distortivity of pi-electrons and its chemical manifestations.

S. Shaik, A. Shurki, D. Danovich, P. C. Hiberty, Chem. Rev., 2001, 101, 1501.

Key Words:
BOND-LENGTH ALTERNATION; STATE POTENTIAL SURFACE; HARTREE-FOCK METHOD; VALENCE-BOND; AB-INITIO; TRANSITION-STATE; DRIVING FORCE; EXCITED-STATE; RESONANCE ENERGIES; CRYSTAL-STRUCTURE



A Kekule-crossing model for the ''anomalous'' behavior of the b(2u) modes of aromatic hydrocarbons in the lowest excited B-1(2u) state.

S. Shaik, S. Zilberg, Y. Haas, Acc. Chem. Res., 1996, 29, 211.

Key Words:
2-PHOTON INTENSITY/GROUND-STATE/BENZENE/SPECTRA