Using Maestro and Gaussian 09 in the Qualitative analysis of Endiynes (enyne-allenes)
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By Dr. Robert D. Craig,Ph.D...
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Second order perturbation theory analysis of fock matrix in nbo basis for molecule 73 at b3 lyp

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Second order perturbation theory analysis of fock matrix in nbo basis for molecule 73 at b3 lyp

  1. 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

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