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The utility of 1, 5, 7-triazabicyclo[4.4.0]dec-5-ene (TBD) as a hydrogen bond acceptor in the design of novel superbasic guanidines – A computational study


Štrukil, Vjekoslav; Antol, Ivana; Glasovac, Zoran
The utility of 1, 5, 7-triazabicyclo[4.4.0]dec-5-ene (TBD) as a hydrogen bond acceptor in the design of novel superbasic guanidines – A computational study // Croatica chemica acta, 87 (2014), 4; 423-430. doi:10.5562/cca2487 (članak, znanstveni)


Naslov
The utility of 1, 5, 7-triazabicyclo[4.4.0]dec-5-ene (TBD) as a hydrogen bond acceptor in the design of novel superbasic guanidines – A computational study

Autori
Štrukil, Vjekoslav ; Antol, Ivana ; Glasovac, Zoran

Izvornik
Croatica chemica acta (0011-1643) 87 (2014), 4; 423-430

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Guanidine; TBD; organic superbases; DFT; intramolelcular hydrogen bond

Sažetak
New guanidine-derived superbases with TBD-functionalized alkyl side chains have been developed using a computational DFT approach. Exploiting the high hydrogen bond basicity of TBD allowed access to systems with strong charge-assisted intramolecular hydrogen bonds in the protonated state. The enhanced stability of such guanidines is mirrored in their gas-phase basicities, which cover the range from 1044−1168 kJ mol−1, depending on the number of alkyl side chains, the type of alkyl spacer and the hydrogen-bonding pattern.

Projekt / tema
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Mirjana Maksić)

Izvorni jezik
Engleski

Rad je citiran u bazama podataka
WoSCC, Current Contents, Science Citation Index Expanded Index, Scopus

Znanstvena područja
Kemija

Citati