Naslov
Theoretical Study of Hydrogen Bonding in 3-(1-phenyl-5-p-tolylpyrazol-3-yl)-2-p-tolylindole

Autori
Kovaček, Damir ; Bekić, Nikolina ; Ninčević, Antonela ; Jukić, Marijana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
The 16th Dubrovnik International Course & Conference on the Interferences among Mathematics, Chemistry and Computer Sciences (MATH/CHEM/COMP/2001) - Book of Abstract / Graovac, Ante ; Pokrić, Biserka ; Smrečki, Vilko - Zagreb : Institut Ruđer Bošković, 2001

ISBN
953-6690-16-0

Skup
The 16th Dubrovnik International Course & Conference on the Interferences among Mathematics, Chemistry and Computer Sciences (MATH/CHEM/COMP/2001)

Mjesto i datum
Dubrovnik, Hrvatska, 25.06.2001. - 30.06.2001

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Molecular modeling; Indole; Pyrazole; Hydrogen bond
(molecular modeling; indole; pyrazole; hydrogen bond)

Sažetak
The subject of this work was theoretical investigation of 3-(1-phenyl-5-p-tolylpyrazol-3-yl)-2-p-tolylindole. It is shown that the 3-(1-phenyl-5-p-tolylpyrazol-3-yl)-2-p-tolylindole structure with two hydrogen bonds is the most stable one. The one bond is forming between ethanol and indole fragment and the other one between other ethanol and pyrazole fragment. Additional studies where performed on dimer structure of 3-(1-phenyl-5-p-tolylpyrazol-3-yl)-2-p-tolylindole with one hydrogen bond between one pyrazole fragment on first molecule and indole fragment on second molecule.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA