Calculation of the heats of formation in some cyclic and polycyclic hydrocarbons by the moa method

Geometry of molecules. 3. Iterative maximum overlap calculations of bond lengths in some conjugated polyenes and their alkylated derivatives

“…During our studies we have observed that heats of formation of molecules and strain energies were strongly dependent on the bond lengths assumed in the calculations. 28 The reasonable results were obtained only for the equilibrium interatomic distances. Apparently, the use of the latter is a prerequisite for the best hybrid orbitals calculated within the maximum overlap approximation.…”

Electronic structure of organosilicon compounds. 2. Maximum overlap approximation calculations of hybridization in some silanes

“…A variable-hybridization model of covalent bonding calculated by the maximum overlap method proved very useful in describing properties of hydrocarbons characterized by localized bonds. 4 Recently, the method was successfully extended to encompass conjugated molecules such as polyenes and their alkylated derivatives. 5 The prerequisite for application of the MOA method is an absence of bonded atoms exhibiting widely different electronegativities.…”

“…The details of the MOA method are given elsewhere. 4 Briefly, the method is based on the intuitive idea that an atom retains its identity within a molecule. Therefore, it is assumed that electronic states of an atom are slightly disturbed and the influence of the neighboring atoms is reflected in mixing of the nearly degenerate atomic levels.…”