A computational study of a novel seven-membered cyclic diyne and its cobalt-carbonyl complex

The relative thermodynamic stability of a novel seven-membered cyclic diyne and a strain-free isomer of the diyne was assessed using density functional theory (DFT) at the B3LYP/6-31G(d) level of theory. The computed optimized structure, IR harmonic vibrational frequencies, NMR chemical shifts and TD-DFT properties of the cyclic diyne, which has not been isolated experimentally, were compared with the corresponding structure and properties of a dicobalt-carbonyl coordinated complex of the diyne, which has been previously synthesized and characterized experimentally.