Topological analysis of DL-arginine monohydrate at 100 K
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R. Kingsford-Adaboh
Abstract
The charge density of DL-arginine monohydrate has been extracted from a synchrotron data set of 212121 reflections collected at 100 K with a Bruker CCD area detector up to a resolution of sin θ/λ = 1.40 Å-1 (d = 0.36 Å). DL-arginine monohydrate is characterised by a neutral α-amino group and a notable different hydrogen bond pattern compared to previously examined free arginine structures. All bond critical points of the electron density at the covalent and hydrogen bonds were located. We compare the local topological indices of ρ(r) with other amino acids. The conformation obtained from the experimental structure is found to be different from the Hartree-Fock (HF) optimization for the isolated molecule, thus the topology obtained from the static experimental charge density is compared to that derived from calculations at experimental and optimized geometry at HF and B3LYP levels of theory.
© 2002 Oldenbourg Wissenschaftsverlag GmbH
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Articles in the same Issue
- On the treatment of settings of space-groups and crystal structures by spezialized short Hermann-Mauguin space-group symbols
- Phase extension to weaker reflections of proteins via a partial structure based tangent formula
- Synthesis of zoning-free BaSO4-PbSO4 solid solution and its structural characterizations
- Stacking disorder in 2H-NbS2 and its intercalation compounds Kx(H2O)yNbS2 II. Stacking disorder in Kx(H2O)yNbS2
- The crystal structure of Na2Ca2Si2O7 - a mixed anion silicate with defect perovskite characteristics
- Phase transformation of ammonium monomolybdate. The structure of the low temperature modification, (NH4)2[MoO4] (mP60, P21/a)
- Topological analysis of DL-arginine monohydrate at 100 K
- Synthesis, structural and spectral studies of bis-[N-(2,4-dimethoxy benzylidene)-2-mercaptoanilinato] Ni(II)
