Theoretical studies on the structure and spectral properties of cycloocta-1,5-diene-3,7-diyne

Ab initio calculations have been carried out for cycloocta - 1,5 - diene - 3,7 - diyne at the RHF/ 6 - 31G**,RHF/6 - 31 + + G**,B3LYP/6 - 31G**,B3LYP/ 6 - 31 + + G**,MP2/6 - 31G** levels. The net charge of each atom and vibrat ion spectra for the optimized geometry have been calculated. The isodesmic reaction and nature bond orbital analyses for cycloocta - 1,5 - diene - 3,7 - diyne molecule have been obtained at the MP2/6 - 31G** level. According to the analyses, the results show that cycloocta 1,5 - diene - 3,7 - di)ne is a rigid planar molecule with relative stability. There is conjugation be tween C=C bond and C=C bond. Therefore, the cycloocta - 1,5 - diene - 3,7 - diyne molecule may have certain aromatic character and stability.