Ultimate d-orbitalによるdπ-pπ結合 (I)

-Semi-empirical MO of dπ-pπ Bonding-

抄録

Jaffe and Craig et al. proposed that dπ-pπ bonding by ultimate d-orbital is likely to be both common and important in certain kinds of compounds involving Si-, As-, S- or P-atom which may give specific physiological effects in biological systems such as P-atom in “energy rich phosphate” discussed by Ohki. 3d-orbital function is so complexed that it seemed to be difficult to calculate the electronic structure belonged to dπ-pπ bonding.Considering the symmetrical character of 3dπ-orbital in P-atom, we showed that dπ-pπ bonding in ATP gave its “high energy” or the hydrolyzing heat, by means of LCAO MO.
Though this method is so simple, it was shown in this report that it can provide a movement mean of empirical calculation of the approximate energy levels in molecules of biological importance involving dπ-pπ bonding, demonstrating that the method can be applicable to PO₄…, SiF₄, furan and thiophene.