engleski

Investigation of the hybridization in some small-ring spirohydrocarbons by the IMOA method

The electronic structures of spiro[2, 2]pentene, spiro[2, 2]pentadiene, spiro[2, 4]hepta-4, 6-diene, spiro[2, 4]heptatriene, spiro[4, 4]nonatriene and spiro[3, 3]hepta-1, 5-diene have been examined by the iterative maximum overlap approach (IMOA). The heats of formation, strain energies and local bond properties are discussed in terms of hybrid orbitals and deviations from the internuclear (straight) lines. It is concluded from the results that variable (non-integral) spn hybridization is a very useful, pictorial model of covalent bonding that offers an alternative to the existing qualitative, simple semi-empirical molecular orbital theories.

Spirohydrocarbons ; IMOA Method

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