MOLECULAR ORBITALS FOR COMPONENTS OF ADENOSINE TRIPHOSPHATE

Energies and charge distribution properties are obtained for ortho-, pyro-, and tri-phosphoric acids, and for adenine, D-ribose, adenosine, and adenosine-5′-monophosphate (AM P). Results are based upon a molecular orbital method in which all electrons are included and in which the Hamiltonian matrix elements are approximated by reference to exact SCF matrix elements for the model compounds, PO, HCOOH, C2H4, C2H6, and hypothetical H2CNH. Conclusions are in agreement with extended Hückel results on the charge distribution in the pyrophosphate bonds and on the participation of P 3 d orbitals in the hybridization at P. © 1969 Springer-Verlag.