Abstract
Structural features of biphenylene are studied by semiempirical and ab initio SCF methods employing STO-3G, 3-21G and 6-31G basis sets. The latter gives results in very good agreement with the X-ray data. The distribution of bond distances reveals the presence of a strong Mills—Nixon effect which has been questioned many times in similar systems. The origin of the highly pronounced Mills—Nixon effect is analyzed. It is found that it arises due to concerted and synergistic action of σ- and Π-electrons which leads to Mills—Nixon type of bond fixation.
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