Prev. Article Next Article Table of Contents

Article

Single-Crystal Structure and Electron Density Distribution of Ammonia at 160 K on the Basis of X-ray Diffraction Data

Figures
Citing Articles

Your current credentials do not allow retrieval of the full text.

Purchase the full-text

PDF/HTML,
figures/images,
references and tables,
(where available)

Roland Boese,* Norbert Niederprüm, Dieter Bläser, and Andreas Maulitz

Institut für Anorganische Chemie, Universität-GH Essen, Universitätsstr. 3-5, 45117 Essen, Germany

Mikhael Yu. Antipin*

Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilov St. 28, B-334, Moscow 117813, Russia

Paul R. Mallinson

Chemistry Department, University of Glasgow, Glasgow G12 Q, U.K.

J. Phys. Chem. B, 1997, 101 (30), pp 5794–5799

DOI: 10.1021/jp970580v

Publication Date (Web): July 24, 1997

Abstract

A single-crystal of ammonia, NH₃, was grown in a thin-walled capillary at 178 K, and high-resolution X-ray diffraction data were obtained for this compound at 160 K in order to obtain information about electron density distribution. Conventional and multipole refinements and deformation electron density maps indicated small but significant N−H bond bending inside the NH₃ tetrahedron that is in agreement with ab initio quantum-chemical calculations and the VSEPR model. Topological analysis of the experimental charge density distribution in the ammonia molecule has been performed, and the data are compared with high-level quantum-chemical calculations. Some features of the intermolecular hydrogen bonds in the crystal are discussed.

View: Full Text HTML | Hi-Res PDF | PDF w/ Links

Citing Articles

View all 20 citing articles

Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.

This article has been cited by 6 ACS Journal articles (5 most recent appear below).

First Principles Study of Low Miller Index RuS₂ Surfaces in Hydrotreating Conditions
Yosslen Aray, Alba Beatriz Vidal, Jesus Rodriguez, Maria Elena Grillo, David Vega and David Santiago Coll
The Journal of Physical Chemistry C2009 113 (45), 19545-19557
- First Principles Study of Low Miller Index RuS₂ Surfaces in Hydrotreating Conditions
  Yosslen Aray, Alba Beatriz Vidal, Jesus Rodriguez, Maria Elena Grillo, David Vega and David Santiago Coll
  The Journal of Physical Chemistry C2009 113 (45), 19545-19557
  Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the Gibbs−Curie−Wulff equilibrium morphology formalism have been employed to explore the effect of the reaction conditions, temperature (T), and gas-phase ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Why Oxonium Cation in the Crystal Phase is a Bad Acceptor of Hydrogen Bonds: A Charge Density Analysis of Potassium Oxonium Bis(hydrogensulfate)
Yulia V. Nelyubina, Sergey I. Troyanov, Mikhail Yu. Antipin and Konstantin A. Lyssenko
The Journal of Physical Chemistry A2009 113 (17), 5151-5156
- Why Oxonium Cation in the Crystal Phase is a Bad Acceptor of Hydrogen Bonds: A Charge Density Analysis of Potassium Oxonium Bis(hydrogensulfate)
  Yulia V. Nelyubina, Sergey I. Troyanov, Mikhail Yu. Antipin and Konstantin A. Lyssenko
  The Journal of Physical Chemistry A2009 113 (17), 5151-5156
  Peculiarities of chemical bonding in the crystal of potassium oxonium bis(hydrogensulfate) were analyzed by means of R. Bader’s “Atoms in Molecule” theory on the basis of the experimental data. The results obtained were shown to provide insight into the ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
First-Principles Study of Low Miller Index Ni₃S₂ Surfaces in Hydrotreating Conditions
Yosslen Aray, David Vega, Jesus Rodriguez, Alba B. Vidal, Maria Elena Grillo, Santiago Coll
The Journal of Physical Chemistry B2009 113 (10), 3058-3070
- First-Principles Study of Low Miller Index Ni₃S₂ Surfaces in Hydrotreating Conditions
  Yosslen Aray, David Vega, Jesus Rodriguez, Alba B. Vidal, Maria Elena Grillo, Santiago Coll
  The Journal of Physical Chemistry B2009 113 (10), 3058-3070
  Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the Gibbs−Curie−Wulff equilibrium morphology formalism have been employed to explore the effect of the reaction conditions, temperature (T), and gas-phase ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
DFT-UX3LYP Studies on the Coordination Chemistry of Ni²⁺. Part 1: Six Coordinate [Ni(NH₃)_n(H₂O)_6−n]²⁺ Complexes
Pradeep R. Varadwaj, Ignacy Cukrowski and Helder M. Marques
The Journal of Physical Chemistry A2008 112 (42), 10657-10666
- DFT-UX3LYP Studies on the Coordination Chemistry of Ni²⁺. Part 1: Six Coordinate [Ni(NH₃)_n(H₂O)_6−n]²⁺ Complexes
  Pradeep R. Varadwaj, Ignacy Cukrowski and Helder M. Marques
  The Journal of Physical Chemistry A2008 112 (42), 10657-10666
  DFT calculations with the UX3LYP hybrid functional and a medium-sized 6-311++G(d,p) basis set were performed to examine the gas-phase structure of paramagnetic (S = 1) six-coordinate complexes [Ni(NH3)n(H2O)6−n]2+, 0 ≤ n ≤ 6. Significant interligand ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations
Anthony M. Reilly, Derek S. Middlemiss, M. Murshed Siddick, Derek A. Wann, Graeme J. Ackland, Chick C. Wilson, David W. H. Rankin, and Carole A. Morrison
The Journal of Physical Chemistry A2008 112 (6), 1322-1329
- The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations
  Anthony M. Reilly, Derek S. Middlemiss, M. Murshed Siddick, Derek A. Wann, Graeme J. Ackland, Chick C. Wilson, David W. H. Rankin, and Carole A. Morrison
  The Journal of Physical Chemistry A2008 112 (6), 1322-1329
  The zone-center phonon spectra of phase-I ammonia and deuterated ammonia have been obtained from plane-wave DFT molecular dynamics and localized basis set harmonic lattice dynamics simulations. These data have proved to be excellent for benchmarking the ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links

Tools

SciFinder Links

Explore by:

Author of this Article Any Author Research Topic

History

Published In Issue July 24, 1997
Received February 17, 1997
Revised April 17, 1997

Select a CAS section from the 5 main topical divisions below:

Article

Single-Crystal Structure and Electron Density Distribution of Ammonia at 160 K on the Basis of X-ray Diffraction Data

Abstract

Citing Articles

First Principles Study of Low Miller Index RuS₂ Surfaces in Hydrotreating Conditions

First Principles Study of Low Miller Index RuS₂ Surfaces in Hydrotreating Conditions

Why Oxonium Cation in the Crystal Phase is a Bad Acceptor of Hydrogen Bonds: A Charge Density Analysis of Potassium Oxonium Bis(hydrogensulfate)

Why Oxonium Cation in the Crystal Phase is a Bad Acceptor of Hydrogen Bonds: A Charge Density Analysis of Potassium Oxonium Bis(hydrogensulfate)

First-Principles Study of Low Miller Index Ni₃S₂ Surfaces in Hydrotreating Conditions

First-Principles Study of Low Miller Index Ni₃S₂ Surfaces in Hydrotreating Conditions

DFT-UX3LYP Studies on the Coordination Chemistry of Ni²⁺. Part 1: Six Coordinate [Ni(NH₃)_n(H₂O)_6−n]²⁺ Complexes

DFT-UX3LYP Studies on the Coordination Chemistry of Ni²⁺. Part 1: Six Coordinate [Ni(NH₃)_n(H₂O)_6−n]²⁺ Complexes

The Phonon Spectrum of Phase-I Ammonia: Reassignment of Lattice Mode Symmetries from Combined Molecular and Lattice Dynamics Calculations