Pregled bibliografske jedinice broj: 1673
Structure, stability and aromaticity of bis heteropentalenes
Structure, stability and aromaticity of bis heteropentalenes // Journal of molecular structure. Theochem, 398 (1997), 315-323 doi:10.1016/S0166-1280(96)05006-3 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 1673 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Structure, stability and aromaticity of bis heteropentalenes
(Structure, stability and aromaticity of bis heteropentalanes)
Autori
Novak, Igor
Izvornik
Journal of molecular structure. Theochem (0166-1280) 398
(1997);
315-323
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
five-membered ring heterocycles: aromaticity: DFT calculations
Sažetak
The molecular and electronic structures of bis-heteropentalenes have been studied by density functional (DFT) calculations. The results show that the 3, 2-b isomers are the most thermodynamically stable while 3.4-c isomers are the least stable. The thermodynamic stability is discussed within the framework of topological charge stabilization. The aromaticity follows a different trend from stability, with 3.4-c isomer being the most aromatic.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
