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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 (CROSBI ID 208063)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

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

Podaci o odgovornosti

Štrukil, Vjekoslav ; Antol, Ivana ; Glasovac, Zoran

engleski

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

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.

guanidine; TBD; organic superbases; DFT; intramolelcular hydrogen bond

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Podaci o izdanju

87 (4)

2014.

423-430

objavljeno

0011-1643

10.5562/cca2487

Povezanost rada

Kemija

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