Density functional calculations on cyclodextrins

Autor:	Walter Snor, Helmut Viernstein, Peter Wolschann, Elisabeth Liedl, Petra Weiss-Greiler, Alfred Karpfen
Rok vydání:	2008
Předmět:	Maxima and minima Quantitative Biology::Biomolecules Crystallography Molecular model Hydrogen bond Chemistry Anhydrous General Chemistry Gas phase
Zdroj:	Monatshefte für Chemie - Chemical Monthly. 139:363-371
ISSN:	1434-4475 0026-9247
DOI:	10.1007/s00706-007-0811-2
Popis:	Conformations of α-, β-, and γ-CDs under anhydrous conditions in the gas phase were investigated by a density functional method, B3LYP/6-31G(d,p). These calculations resulted in several symmetric conformations with different energies. The lowest energy conformations contain two rings of homodromic hydrogen bonds and are referred to “one-gate-closed” conformations. Different orientations of hydrogen bonds lead to four minima. Other conformational minima were found for “open” conformations which correspond to some extent to experimentally determined structures.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3213e782972fa83805b4a7d33c4233aa https://doi.org/10.1007/s00706-007-0811-2 Zobrazit plný text záznamu Full text from SpringerLink