A hidrogénkötések szerepe a D-glükóz és a D-mannóz konformációs terének kialakításában

Translated title of the contribution: The conformational space of D-glucose and D-mannose. The role of the hydrogen bonds

Krisztina Éliás, G. Csonka, István Kolossváry, I. Csizmadia

Research output: Contribution to journalArticle

Abstract

The conformational space of D-glucose and D-mannose has been studied by the MM2* -SUMM method. The energy and molecular geometry of the 19 lowest energy conformers were analyzed at the HF/3-21G, 6-31G and GGA-DFT levels of theory. The O...H interactions are analyzed by the electron density gradient vector field theory, and a suitably selected polar coordinate system, centered on the oxygen atom, is proposed to describe the hydrogen bonds. The energies and the molecular geometries of four conformers of 1C4 and 4C1 β-D-glucose were calculated using HF/3-21G,HF/6-31G(d), and GGA-DFT methods.

Original languageHungarian
JournalMagyar Kemiai Folyoirat, Kemiai Kozlemenyek
Volume104
Issue number12
Publication statusPublished - Dec 1998

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Mannose
Discrete Fourier transforms
Hydrogen bonds
Glucose
Geometry
Carrier concentration
Oxygen
Atoms

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

A hidrogénkötések szerepe a D-glükóz és a D-mannóz konformációs terének kialakításában. / Éliás, Krisztina; Csonka, G.; Kolossváry, István; Csizmadia, I.

In: Magyar Kemiai Folyoirat, Kemiai Kozlemenyek, Vol. 104, No. 12, 12.1998.

Research output: Contribution to journalArticle

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