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Inne
Thiaporphyrin with an inverted thiophene ring - DFT studies.
Autorzy
Rok wydania
2001
Czasopismo
Journal of Inclusion Phenomena and Macrocyclic Chemistry
Numer woluminu
41
Strony
209-214
DOI
10.1023/A:1014428204834
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The structure and electronic energy have been investigated applyingthe density functional theory (DFT) for two idealized 2-thia-21-carbaporphyrin, (SCP)H and (3H-SCP), 2-thia-21-carbaporphyrin anion (SCP)- and 21-thiaporphyrin (SP)H. The analysis of calculated total electronic energies, using the B3LYP/6-31-G* approach, demonstrates that the energy difference between 21-thiaporphyrin and its inverted isomer equals 10.34 kcal/mol [(SCP)H] and 52.08 kcal/mol [(3H-SCP)]. In contrast to 21-thiaporphyrin thethiophene fragments in (SCP)H and SCP- present a geometry resembling that one of an isolated thiophene molecule.
Adres publiczny
http://doi.org/10.1023/A:1014428204834
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