Repozytorium
Wyszukaj
Kolekcje
Inne
Dielectric relaxation and molecular conformational energy of 2.4'-DPE, 3.4'-DPE, 2,3'-DPE, and 3.3'-DPE (dipyridyl ethylenes).
Autorzy
Rok wydania
1998
Czasopismo
Journal of Molecular Structure
Numer woluminu
444
Strony
115-122
DOI
10.1016/S0022-2860(97)00345-1
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Semi-empirical calculations were carried out on four isomers: 2,4′-, 3,4′-, 2,3′-, and 3,3′-dipyridyl ethylenes (DPE). The energy barriers for internal rotation were obtained using the PM3 Hamiltonian. The Goulon-Rivail and Williams theory were used to describe the dielectric relaxation of these molecules. It was found that steric hindrance should be taken into account for complete analyses of the dielectric responses of these molecules.
Słowa kluczowe
Dielectric relaxation, Semiemperical calculations, Conformational isomerism, Dipyridyl ethylenes
Adres publiczny
https://doi.org/10.1016/S0022-2860(97)00345-1
Strona internetowa wydawcy
Podobne publikacje
The elimination of water from a conformationally complex alcohol: a computational study of the gas phase dehydration of n-butanol.
Moc Jerzy, Simmie J. M., Curran H. J.
Dielectric relaxation and molecular conformational energy of some arylazo benzothiazine derivatives.
Kozłowski Mirosław, Kołodziej Hubert A., Wieczorek Robert, Latajka Zdzisław, Jurlewicz A.
Conformational isomerism of pyridoxal : infrared matrix isolation and theoretical studies.
Kwiatek Anna, Mielke Zofia