Complex molecules often have many structures (conformations) of the reactants and the transition states, and these structures may be connected by coupled-mode torsions and pseudorotations; some but not all structures may have hydrogen bonds in the transition state or reagents. A quantitative theory of the reaction rates of complex molecules must take account of these structures, their coupled-m...

A theoretical study of the kinetic and mechanism of 3-aug-Cope rearrangement in gas phase was performed usingDET methods at B3LYP levels of theory with 6-3114iG(d,p) bass set at 298.I5K. Equilibrium moleculargeometries and harmonic vibrational frequencies of the reactant, transition state Did product were calculated. Then,rate constant and activation thermodynamics parameters were calculated an...

We present the VRAI-selectivity program which predicts major product and selectivity not only for transition-state controlled reactions but also processes by reaction dynamics.