This paper aims to disclose the damage or repair mechanism of carbonylation and thiophene on cranial nerves. To this end, the bonding pattern of binuclear titanium carbonyls with thiophene was investigated by two methods of density functional theory (DFT), namely, the B3LYP method and the BP86 method. Then, 8 stable isomer structures were found for binuclear titanium carbonyls with thiophene, including 5 doublet structures and 3 triplet structures. These structures were discussed in details and the energy needed to dissociate each of them into mononuclear fragments was calculated through the thermochemistry analysis. The results show that the Ti2(C4H3S)m(CO)n structures are linked by 2.8~3.6 Å-long Ti-Ti bonds. The bonds are relatively long and considered as formal single bonds. Every structure of the binuclear titanium carbonyls with thiophene is bridged by CO group or C4H3S group and sometimes dibridged by both the CO group and C4H3S group. The energy to dissociate Ti2(C4H3S)2(CO)6 into Ti(C4H3S)2(CO)2 and Ti (CO)4 fragments is 71.4kcal/mol (B3LYP)/ 89.6kcal/mol (P86), higher than that to dissociate the other Ti2(C4H3S)m(CO)n structures into Ti(C4H3S)i(CO)j fragments. The electron structure of the Ti atom in Ti2(C4H3S)2(CO)6 is 17-electron structure, the nearest to the 18-electron structure. The research findings provide important insights into the influencing mechanism of carbonyl and thiophene on caranial nerve.

Cranial Nerve, Binuclear Titanium Carbonyls, Thiophene, Bonding Pattern