The Journal of Physical Chemistry A · 2002 · 39 citations · 24 references
Natural SciencesChemistryOrganic ChemistryPhysical ChemistryTheoretical ChemistryAb Initio MethodsMolecular Orbital TheoryOrganic SynthesisReaction Mechanism AnalysisReaction Mechanism ModelingReaction MechanismsAb Initio SimulationsChemical Reaction MechanismsChemical SubstituentsElectron Correlation EffectsQuantum Chemical ModelingReaction Mechanism ElucidationStructure-reactivity Relationships
The effect of various substituents on the hydrolysis and condensation reactions, the initial stages of the mechanism to form silsesquioxanes, are investigated with ab initio electronic structure theory including electron correlation effects. In addition, the role of water molecules on the mechanism is also discussed.
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General atomic and molecular electronic structure system
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Natural Sciences, Chemistry, Physics +17
Timothy Clark, Jayaraman Chandrasekhar, Günther W. Spitznagel et al. · Journal of Computational Chemistry · 1983 · 7.1K citations