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Semiempirical study of isomerism and intramolecular hydrogen bonds in some substituted anthraquinones


Margetić, Davor; Eckert-Maksić, Mirjana; Maksić, Zvonimir, B.
Semiempirical study of isomerism and intramolecular hydrogen bonds in some substituted anthraquinones // Journal of Molecular Structure, 277 (1992), 161-170 (međunarodna recenzija, članak, znanstveni)


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 (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

Citiraj ovu publikaciju

Margetić, Davor; Eckert-Maksić, Mirjana; Maksić, Zvonimir, B.
Semiempirical study of isomerism and intramolecular hydrogen bonds in some substituted anthraquinones // Journal of Molecular Structure, 277 (1992), 161-170 (međunarodna recenzija, članak, znanstveni)
Margetić, D., Eckert-Maksić, M. & Maksić, Zvonimir, B. (1992) Semiempirical study of isomerism and intramolecular hydrogen bonds in some substituted anthraquinones. Journal of Molecular Structure, 277, 161-170.
@article{article, year = {1992}, pages = {161-170}, keywords = {semiempirical calculations, AM1, intramolecular hydrogen bonding}, journal = {Journal of Molecular Structure}, volume = {277}, issn = {0166-1280}, title = {Semiempirical study of isomerism and intramolecular hydrogen bonds in some substituted anthraquinones}, keyword = {semiempirical calculations, AM1, intramolecular hydrogen bonding} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus