Pregled bibliografske jedinice broj: 81612
Semiemphirical Study of Intramolecular Hydrogen-bond in 6-Hydroxy-2-formylfulvene and 9-Hydroxyphenalone
Semiemphirical Study of Intramolecular Hydrogen-bond in 6-Hydroxy-2-formylfulvene and 9-Hydroxyphenalone // Croatica Chemica Acta, 62 (1990), 4; 645-660 (međunarodna recenzija, članak, znanstveni)
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Naslov
Semiemphirical Study of Intramolecular Hydrogen-bond in 6-Hydroxy-2-formylfulvene and 9-Hydroxyphenalone
Autori
Eckert-Maksić, Mirjana ; Maksić, Zvonimir, B. ; Margetić, Davor
Izvornik
Croatica Chemica Acta (0011-1643) 62
(1990), 4;
645-660
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
energy partitioning; hydrogen bonding; semiempirical calculations; MNDO; AM1; MINDO/3
Sažetak
It is shown that semiempiricač MINDO/3, MNDO and AM1 methods are very useful in discussing intramolecular hydrogen bonding in sizeable systems. The present results indicate that intramolecular H-bonds in 6-hydroxy-2-fromylfulvene and 9-hydroxyphenalenone are asymmetric, in full accordance withs ESCA observations and DQCC measurements. The former molecule should exhibit a stronger H-bond. On the other hand, the barrier height for proton tunnelling is higher in the latter compound. Relative stabilities of various species are interpreted by employing the energy partitioning technique.
Izvorni jezik
Engleski
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
