Pregled bibliografske jedinice broj: 263202
Quantum-Chemical Study of 1, 2-Bis(dimethylethyleneguanidino)benzenes
Quantum-Chemical Study of 1, 2-Bis(dimethylethyleneguanidino)benzenes // Heterocycles, 71 (2007), 12; 2639-2658 (međunarodna recenzija, članak, znanstveni)
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Naslov
Quantum-Chemical Study of 1, 2-Bis(dimethylethyleneguanidino)benzenes
Autori
Margetić, Davor ; Nakanishi, Waka ; Kumamoto, Takuya ; Ishikawa, Tsutomu
Izvornik
Heterocycles (0385-5414) 71
(2007), 12;
2639-2658
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
DFT calculations; organic bases; complexation
Sažetak
A series of 1, 2-bis(dimethylethyleneguanidino)benzenes, (o-bisguanidinobenzenes) was investigated computationally using quantum-chemical calculations. The basicity of o-bisguanidinobenzenes was evaluated and compared with known molecules, to be comparable to these of neutral superbases such as 1, 8-bis(dimethylethyleneguanidino)naphthalene and 1, 8-bis(dimethylamino)naphthalene. Investigation of the influence of substituents on the rotational energies of o-bisguanidinobenzenes revealed that employed quantum-chemical calculations showed limited success in estimation of relative order of rotational barriers. Geometries of calculated metal complexes are in good accordance with experimental results. The most basic bidentate compounds form the most stable complexes, correlating basicity and complex stability.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
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
- Scopus
Uključenost u ostale bibliografske baze podataka::
- Chemical Abstracts
