Pregled bibliografske jedinice broj: 304310
Computational Study of Supramolecular Bis-porphyrin "Molecular Tweezers"
Computational Study of Supramolecular Bis-porphyrin "Molecular Tweezers" // Theoretical Chemistry Accounts - Theory, Computation, and Modeling, 117 (2007), 2; 239-245 (međunarodna recenzija, članak, znanstveni)
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Naslov
Computational Study of Supramolecular Bis-porphyrin "Molecular Tweezers"
Autori
Margetić, Davor ; Warrener, Ronald N. ; Butler, Doug N. ; Officer, David
Izvornik
Theoretical Chemistry Accounts - Theory, Computation, and Modeling (1432-881X) 117
(2007), 2;
239-245
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
DFT calculations; AM1 calculations; porphyrins; complexation; supramolecular
Sažetak
A computational study of a series of space separated bis-porphyrin “ molecular tweezers” using semiempirical (AM1) and DFT (B3LYP and PBE1PBE) methods has been carried out. It was found that polynorbornane bis-porphyrin systems are significantly less rigid than previously thought. The variation of the metal-metal separation distance between the two porphyrin centers does not cause a significant energy change thus enabling these molecules to easily adjust to the optimal coordination distance required for complexation by various bidentate 4-pyridyl ligands inside the cavity of these "tweezers".
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
