(Q31120727)

29 June 2017

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title

Dipole moment enhancement in molecular crystals from X-ray diffraction data (English)

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29 June 2017

X-ray crystallography

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Birger Dittrich

3

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Mark A Spackman

object named as

Mark A Spackman

series ordinal

1

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author name string

Parthapratim Munshi

series ordinal

2

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29 June 2017

1 October 2007

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29 June 2017

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29 June 2017

8

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29 June 2017

14

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29 June 2017

2051-2063

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Testing aspherical atom refinements on small-molecule data sets

29 June 2017

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

Chemical applications of X-ray charge-density analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Reassessment of Large Dipole Moment Enhancements in Crystals: A Detailed Experimental and Theoretical Charge Density Analysis of 2-Methyl-4-nitroaniline

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Molecular electric moments from x-ray diffraction data

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

The use of dipole lattice sums to estimate electric fields and dipole moment enhancement in molecular crystals

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

On the errors in molecular dipole moments derived from accurate diffraction data

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Bonded-atom fragments for describing molecular charge densities

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

A novel definition of a molecule in a crystal

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Dipole and quadrupole moments of molecules in crystals: a novel approach based on integration over Hirshfeld surfaces

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

An experimental charge density study of the effect of the noncentric crystal field on the molecular properties of organic NLO materials

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Chemical bonding in energetic materials: beta-NTO.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Charge Density Study of the Polymorphs ofp-Nitrophenol

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

X-N charge density analysis of the hydrogen bonding motif in 1-(2-hydroxy-5-nitrophenyl)ethanone

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

The unexpected and large enhancement of the dipole moment in the 3,4-bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) molecule upon crystallization: a new role of the intermolecular CH...O interactions.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Exploring the lower limit in hydrogen bonds: analysis of weak C-H...O and C-H...pi interactions in substituted coumarins from charge density analysis

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Electron density study of 2H-chromene-2-thione

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Reproducability and transferability of topological properties; experimental charge density of the hexapeptide cyclo-(D,L-Pro)2-(L-Ala)4 monohydrate.

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Electronic Insight into an Antithrombotic Agent by High-Resolution X-Ray Crystallography This work was funded by the Bundesministerium für Bildung, Wissenschaft, Forschung und Technologie (BMBF), Bonn (Germany) (grant no. 05 SM8KEA0) and by the Fond

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Finding optimal radial-function parameters for S atoms in the Hansen-Coppens multipole model through refinement of theoretical densities

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Anisotropic displacement parameters for H atoms using an ONIOM approach

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Electrostatic properties of cytosine monohydrate from diffraction data

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Water Clusters in Crystal: Beyond the “Hydrogen-Bonding Graphs”

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Electron density investigation of a push-pull ethylene (C14H24N2O2.H2O) by X-ray diffraction at T = 21 K

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

The experimental charge density in sulfur-containing molecules. A study of the deformation electron density in sulfamic acid at 78 K by X-ray and neutron diffraction

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Energies of molecular interactions from Bragg diffraction data

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Theoretical and experimental studies of the charge density in urea

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

The charge density of urea from synchrotron diffraction data

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Five varieties of hydrogen bond in 1-formyl-3-thiosemicarbazide: an electron density study

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Experimental and theoretical charge density study of the neurotransmitter taurine

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Thermal vibrations and electrostatic properties of parabanic acid at 123 and 298 K

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Electrostatic properties of beta-cytidine and cytosine monohydrate from Bragg diffraction

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Charge density study of 2-pyridone

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Electrostatic properties of 1-methyluracil from diffraction data

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Accurate experimental electronic properties of dl-proline monohydrate obtained within 1 Day

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Role of the Hydrogen Bonds in Nitroanilines Aggregation: Charge Density Study of 2-Methyl-5-nitroaniline

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Experimental evidence for the amino-group non-planarity in nitroanilines: neutron diffraction study of 2-methyl-5-nitroaniline at 100 K

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

A new orbital-based model for the analysis of experimental molecular charge densities: an application to (Z)-N-methyl-C-phenylnitrone

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Experimental and theoretical charge density of DL-alanyl-methionine

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Assessment of the polarizabilities ( alpha, beta ) of a nonlinear optical compound

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

On the Interplay between CH···O and OH···O Interactions in Determining Crystal Packing and Molecular Conformation: An Experimental and Theoretical Charge Density Study of the Fungal Secondary Metabolite Austdiol (C12H12O5)

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

X-ray and neutron diffraction studies of the non-linear optical compounds MBANP and MBADNP at 20 K: charge-density and hydrogen-bonding analyses

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Evaluation of the solid state dipole moment and pyroelectric coefficient of phosphangulene by multipolar modeling of X-ray structure factors

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Charge-density study of the nonlinear optical precursor DED-TCNQ at 20 K

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Application of charge density methods to a protein model compound: calculation of Coulombic intermolecular interaction energies from the experimental charge density

1 reference

https://api.crossref.org/works/10.1002%2FCPHC.200700339

7 January 2021

Identifiers

DOI

10.1002/CPHC.200700339

1 reference

29 June 2017

1 reference

PubMed ID

17676648