This document summarizes the qualitative analysis of endiynes and enyne-allenes using Maestro and Gaussian 09. It describes the second order perturbation theory analysis of the Fock matrix in NBO basis for molecule 73 at the B3LYP/6-31+G(d,p) level of theory. The analysis identifies various donor-acceptor interactions between pi and sigma bonds in the C9-C10 region and the C13-C15 region of the molecule.

1. Using Maestro and Gaussian 09 in the Qualitative analysis of Endiynes (enyne-allenes)
Abstract
By Dr. Robert D. Craig,Ph.D.
-8,10,11 trihydroxy- 9- oxoBicyclo(7:2:2)undec 2- yne,4-ene,6-yne
Second order perturbation theory analysis of Fock Matrix in NBO basis for molecule 73 at B3LYP/6-31+G(d,p)
Donor type acceptor type E(2) (kcal/mol)
C9-C10 pi c13-c15
C9-C10 sigma c13-c15
C9-C10 pi c13-c15
C9-C10 sigma c13-c15
C9-C10 pi c13-c15
C9-C10 sigma c13-c15