Naslov
Molecular and electronic structure of 1, 2-disilacyclobutabenzenes - Ab initio molecular orbital and density functional study

Autori
Eckert-Maksić, Mirjana ; Glasovac, Zoran ; Hodošček, Milan ; Lesar, Antonija ; Maksić, Zvonimir B.

Izvornik
Journal of organometallic chemistry (0022-328X) 524 (1996), 1-2; 107-114

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
1, 2-disilacyclobutabenzene ; electronic structure ; geometric structure ; ab initio calculations ; DFT calculations

Sažetak
The geometric and electronic structure of 1, 2-disilacyclobutabenzene and its polyannelated analogues is examined by the MP2(fc)/6-31G* and B3LYP/6-31G* methods. It is found that the bond distances alternate in the benzene fragment, the ipso bond being the longest. This finding is rationalised by the rehybridization at the carbon junction atoms. The average C-C distances are larger than in the free benzene, reflecting an interesting blow-up phenomenon. The latter is interpreted by the pi-electron charge transfer interaction between the highest occupied MOs of the benzene ring and the phi*(SiH2) antibonding fragment orbitals of the SiH2 groups. The destabilisation energy of these systems was examined by the homodesmic reactions. It is shown that the total strain energy is additive to a good approximation, depending on the number of annelated four-membered rings.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA