Pregled bibliografske jedinice broj: 81630
Semiempirical study of isomerism and intramolecular hydrogen bonds in some substituted anthraquinones
Semiempirical study of isomerism and intramolecular hydrogen bonds in some substituted anthraquinones // Journal of molecular structure. Theochem, 277 (1992), 161-170 doi:10.1016/0166-1280(92)87138-P (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 81630 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Semiempirical study of isomerism and intramolecular hydrogen bonds in some substituted anthraquinones
Autori
Margetić, Davor ; Eckert-Maksić, Mirjana ; Maksić, Zvonimir, B.
Izvornik
Journal of molecular structure. Theochem (0166-1280) 277
(1992);
161-170
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
semiempirical calculations ; AM1 ; intramolecular hydrogen bonding
Sažetak
Structural properties and intramolecular hydrogen bonding in several isomers of dihydroxyanthraquinone were investigated by the semiempirical AM1 method. It is shown that the molecule involving two O-H groups attached at sites 9 and 10 is the least stable. The reason behind this finding is the underlying naphthalene fragment. The remaining three isomers are more stable and possess comparable heats of formation. Their higher stability is a consequence of the two peripheral almost benzene-like six-membered rings. It is found that all intramolecular hydrogen bonds are asymmetric. Theoretical estimates of their strength is favourably compared with available empirical data.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
