Kinetics and mechanism of intramolecular Cyelization of (R)-undeca-7,8-dien-2-yne "a OFT study

Abstract

A theoretical study of the kinetic and mechanism of intramoleccha cychcation of (1)-undeca-7,8-dien-2-<br />yne was performed using MT methods at B3LYP and B3PW91 levels of theory using 6-311g, 6-311C.<br />6-31 IGs*, 6-31I+G, 6-31 I4-SG and 6-3114H-Gs* basis seo. Equilibrium molecular geometries and<br />harmonic vibrational frequencies of the reaccint, transition state and product wens calculated. The<br />considered rate constants and activation thermodynamic parameters were eak saluted. It wa.s demonstrated<br />that the obtained results for all calculations were nearly independent to basis sets at 83 PW91 I e el.<br />These calculations showed that the reaction proceeds through asynchronous concerted mechanism,