Topological analysis of DL-arginine monohydrate at 100 K

R. Kingsford-Adabohl, B. Dittrich, A. Wagner, Marc Messerschmidt, R. Flaig, P. Luger

Research output: Contribution to journalArticle

12 Citations (Scopus)

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 p(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.

Original languageEnglish (US)
Pages (from-to)168-173
Number of pages6
JournalZeitschrift fur Kristallographie
Volume217
Issue number4
DOIs
StatePublished - Jan 1 2002
Externally publishedYes

Fingerprint

Arginine
hydrogen bonds
Charge density
Hydrogen bonds
covalent bonds
amino acids
charge coupled devices
critical point
synchrotrons
Covalent bonds
topology
Synchrotrons
Charge coupled devices
optimization
Carrier concentration
Conformations
Amino acids
detectors
geometry
Topology

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

Cite this

Kingsford-Adabohl, R., Dittrich, B., Wagner, A., Messerschmidt, M., Flaig, R., & Luger, P. (2002). Topological analysis of DL-arginine monohydrate at 100 K. Zeitschrift fur Kristallographie, 217(4), 168-173. https://doi.org/10.1524/zkri.217.4.168.20645

Topological analysis of DL-arginine monohydrate at 100 K. / Kingsford-Adabohl, R.; Dittrich, B.; Wagner, A.; Messerschmidt, Marc; Flaig, R.; Luger, P.

In: Zeitschrift fur Kristallographie, Vol. 217, No. 4, 01.01.2002, p. 168-173.

Research output: Contribution to journalArticle

Kingsford-Adabohl, R, Dittrich, B, Wagner, A, Messerschmidt, M, Flaig, R & Luger, P 2002, 'Topological analysis of DL-arginine monohydrate at 100 K', Zeitschrift fur Kristallographie, vol. 217, no. 4, pp. 168-173. https://doi.org/10.1524/zkri.217.4.168.20645
Kingsford-Adabohl, R. ; Dittrich, B. ; Wagner, A. ; Messerschmidt, Marc ; Flaig, R. ; Luger, P. / Topological analysis of DL-arginine monohydrate at 100 K. In: Zeitschrift fur Kristallographie. 2002 ; Vol. 217, No. 4. pp. 168-173.
@article{ba910d831a4143de86fe4800f6630be0,
title = "Topological analysis of DL-arginine monohydrate at 100 K",
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 {\AA}-1 (d = 0.36 {\AA}). 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 p(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.",
author = "R. Kingsford-Adabohl and B. Dittrich and A. Wagner and Marc Messerschmidt and R. Flaig and P. Luger",
year = "2002",
month = "1",
day = "1",
doi = "10.1524/zkri.217.4.168.20645",
language = "English (US)",
volume = "217",
pages = "168--173",
journal = "Zeitschfrift fur Kristallographie",
issn = "0044-2968",
publisher = "Walter de Gruyter GmbH",
number = "4",

}

TY - JOUR

T1 - Topological analysis of DL-arginine monohydrate at 100 K

AU - Kingsford-Adabohl, R.

AU - Dittrich, B.

AU - Wagner, A.

AU - Messerschmidt, Marc

AU - Flaig, R.

AU - Luger, P.

PY - 2002/1/1

Y1 - 2002/1/1

N2 - 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 p(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.

AB - 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 p(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.

UR - http://www.scopus.com/inward/record.url?scp=0036398269&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0036398269&partnerID=8YFLogxK

U2 - 10.1524/zkri.217.4.168.20645

DO - 10.1524/zkri.217.4.168.20645

M3 - Article

AN - SCOPUS:0036398269

VL - 217

SP - 168

EP - 173

JO - Zeitschfrift fur Kristallographie

JF - Zeitschfrift fur Kristallographie

SN - 0044-2968

IS - 4

ER -