Mapa strony Przejdź do treści

Repozytorium

Wyszukaj

Kolekcje

Inne

Structural consequences of proton transfer in some selected complexes of phenol derivatives with trimethylamine.

Autorzy

Emilia Kwiatkowska

Irena Majerz

Aleksander Koll

Rok wydania

2004

Czasopismo

Chemical Physics Letters

Numer woluminu

398

Strony

130-139

DOI

10.1016/j.cplett.2004.09.038

Kolekcja

Naukowa

Język

Angielski

Typ publikacji

Artykuł

Streszczenie

General tendencies in structure modifications resulting from proton transfer in complexes of six selected phenols with trimethylamine are established on the basis of DFT B3LYP/6-31G(d,p) calculations with complete optimization of the structure for a given OH distance. It was found that various parameters linearly depend on C–O distance (d(CO)). Separate correlation lines are obtained for the complexes of different phenols. Values d(CO) depend on substitution and are proportional to pKa. The O–H distance does not depend on pKa in free phenols, but is strongly sensitive, while is engaged into hydrogen bond.

Adres publiczny

https://doi.org/10.1016/j.cplett.2004.09.038

Strona internetowa wydawcy

http://www.elsevier.com

Podobne publikacje
2004

Solvent and substitution influence on the character of tautomers resulting from proton transer reaction in some phenol derivatives.

Jański Jerzy, Koll Aleksander

2004

Structural manifestations of proton transfer in complexes of 2,6-dichlorophenols with pyridines.

Majerz Irena, Koll Aleksander

2005

Structural modifications resulting from proton transfer in complexes of phenols with pyridine.

Majerz Irena, Kwiatkowska Emilia, Koll Aleksander