Structures of furanosides: Density functional calculations and high-resolution X-ray and neutron diffraction crystal structures
Journal Article
·
· Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
- Weizmann Inst. of Science, Rehovot (Israel)
- Brookhaven National Lab., Upton, NY (United States). Dept. of Chemistry
Highly accurate and precise crystal structures of methyl {alpha}-D-arabinofuranoside, methyl {beta}-D-ribofuranoside, methyl {alpha}-D-lyxofuranoside, and methyl {alpha}-D-xylofuranoside have been determined at 100 K by X-ray crystallography. The structures of methyl {alpha}-D-arabinofuranoside and methyl {beta}-D-ribofuranoside have also been determined at 15 K by neutron diffraction. Equilibrium (r{sub e}) geometries of the same compounds were computed by means of density functional methods using a variety of exchange-correlation functionals and a sequence of basis sets. The validity of the computed results was assessed by several criteria including agreement between computed and observed bond distances and bond angles, agreement between computed and observed ring conformations, and basis set convergence of the computed geometrical parameters. Particular reference was made to computed internal hydrogen bond parameters, which are especially sensitive to the quality of the theoretical treatment.
- Research Organization:
- Brookhaven National Laboratory (BNL), Upton, NY
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC02-98CH10886
- OSTI ID:
- 332709
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 6 Vol. 103; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- English
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