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Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride

Anastasia Vasil'evna Shishkina 1
Anastasia Vasil'evna Shishkina
, 
Adam Igarkovich Stash 1, 2
Adam Igarkovich Stash
, 
Bartolomeo Civalleri 3
Bartolomeo Civalleri
, 
Arkadii Moiseevich Ellern 4
Arkadii Moiseevich Ellern
, 
Vladinir Grigor'evich Tsirelson 1
Vladinir Grigor'evich Tsirelson
10.1016/j.mencom.2010.05.013
Published 2010-05-06
Communication , Volume 20, Issue 3, 161-164
26
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Shishkina A. V. et al. Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride // Mendeleev Communications. 2010. Vol. 20. No. 3. pp. 161-164.
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Shishkina A. V., Stash A. I., Civalleri B., Ellern A. M., Tsirelson V. G. Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride // Mendeleev Communications. 2010. Vol. 20. No. 3. pp. 161-164.
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TY - JOUR
DO - 10.1016/j.mencom.2010.05.013
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.05.013
TI - Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride
T2 - Mendeleev Communications
AU - Shishkina, Anastasia Vasil'evna
AU - Stash, Adam Igarkovich
AU - Civalleri, Bartolomeo
AU - Ellern, Arkadii Moiseevich
AU - Tsirelson, Vladinir Grigor'evich
PY - 2010
DA - 2010/05/06
PB - Mendeleev Communications
SP - 161-164
IS - 3
VL - 20
ER -
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@article{2010_Shishkina,
author = {Anastasia Vasil'evna Shishkina and Adam Igarkovich Stash and Bartolomeo Civalleri and Arkadii Moiseevich Ellern and Vladinir Grigor'evich Tsirelson},
title = {Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride},
journal = {Mendeleev Communications},
year = {2010},
volume = {20},
publisher = {Mendeleev Communications},
month = {May},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.05.013},
number = {3},
pages = {161--164},
doi = {10.1016/j.mencom.2010.05.013}
}
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Shishkina, Anastasia Vasil'evna, et al. “Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride.” Mendeleev Communications, vol. 20, no. 3, May. 2010, pp. 161-164. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.05.013.

Keywords

electron density
electrostatic potential
molecular interactions
quantum topological theory

Abstract

The intermolecular interactions in solid ClF3 are analyzed in terms of the quantum theory of atoms in molecules and crystals using experimental and theoretical electron density.

References

2.
A Bond Path:  A Universal Indicator of Bonded Interactions
Bader R.F.
Journal of Physical Chemistry A, 1998
3.
Topological definition of crystal structure: determination of the bonded interactions in solid molecular chlorine
Tsirelson V.G., Zhou P.F., Tang T.-., Bader R.F.
Acta Crystallographica Section A Foundations of Crystallography, 1995
4.
Properties of Atoms in Molecules:  Atoms Forming Molecules
Hernández-Trujillo J., Bader R.F.
Journal of Physical Chemistry A, 2000
5.
Chemical bonding: From Lewis to atoms in molecules
Bader R.F., Hernández-Trujillo J., Cortés-Guzmán F.
Journal of Computational Chemistry, 2006
6.
The Surprising Crystal Packing of Chlorinefluoride
Boese R., Boese A.D., Bláser D., Antipin M.Y., Ellern A., Seppelt K.
Angewandte Chemie International Edition in English, 1997
7.
Evidence for Electron Density Features That Accompany the Noble Gases Solidification
Boese R., Bläser D., Heinemann O., Abramov Y., Tsirelson V., Blaha P., Schwarz K.
Journal of Physical Chemistry A, 1999
8.
Molecular recognition in the solid state: topology of experimental and theoretical charge densities for tetrasulfur tetranitride
Scherer W., Spiegler M., Pedersen B., Tafipolsky M., Hieringer W., Reinhard B., Downs A.J., McGrady G.S.
Chemical Communications, 2000
9.
The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide
Tsirelson V.G., Shishkina A.V., Stash A.I., Parsons S.
Acta Crystallographica Section B Structural Science, 2009
10.
The Structures of the Interhalogen Compounds. I. Chlorine Trifluoride at −120°C
Burbank R.D., Bensey F.N.
Journal of Chemical Physics, 1953
11.
Fluoride crystal structures. Part XIII. Difluorochlorine(III) hexafluoroantimonate(V)
Edwards A.J., Sills R.J.
Journal of the Chemical Society A Inorganic Physical Theoretical, 1970
12.
Studies of chlorine trifluoride flames
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 1955
13.
10.1016/j.mencom.2010.05.013_bib3
Antipin
Zh. Neorg. Khim., 1989
14.
Density Functionals with Broad Applicability in Chemistry
Zhao Y., Truhlar D.G.
Accounts of Chemical Research, 2008
16.
V. G. Tsirelson, Quantum Chemistry. Molecules, Molecular Systems and Solids, Binom Publ., Moscow, 2010.
17.
Über ein neues Chlorfluorid-CIF3
Ruff O., Krug H.
Zeitschrift fur Anorganische und Allgemeine Chemie, 1930
18.
International Tables for Crystallography, ed. A. J. C. Wilson, Kluwer Academic Publishers, Dordrecht, 1995, vol. C.
20.
A short history of SHELX
Sheldrick G.M.
Acta Crystallographica Section A Foundations of Crystallography, 2007
21.
G. M. Sheldrick, Bruker Analytical X-Ray Systems, Madison, WI, 2004.
22.
Testing aspherical atom refinements on small-molecule data sets
Hansen N.K., Coppens P.
Acta Crystallographica Section A, 1978
23.
J. Protas, MOLDOS97/MOLLY IBM PC-DOS, 1997.
32.
R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, P. D’Arco and M. Llunell, CRYSTAL06 User's Manual, Università di Torino, Torino, 2006.
33.
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
Civalleri B., Zicovich-Wilson C.M., Valenzano L., Ugliengo P.
CrystEngComm, 2008
34.
Hartree–Fock geometry optimisation of periodic systems with the Crystal code
Civalleri B., D'Arco P., Orlando R., Saunders V.R., Dovesi R.
Chemical Physics Letters, 2001
35.
Analytical Hartree-Fock gradients for periodic systems
Doll K., Saunders V.R., Harrison N.M.
International Journal of Quantum Chemistry, 2001
37.
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
Pascale F., Zicovich-Wilson C.M., López Gejo F., Civalleri B., Orlando R., Dovesi R.
Journal of Computational Chemistry, 2004
38.
B. Civalleri, A. V. Shishkina, A. I. Stash and V. G. Tsirelson, J. Mol. Struct. (THEOCHEM), 2010, in press.
39.
V. G. Tsirelson and R. P. Ozerov, Electron Density and Bonding in Crystals, Institute of Physics Publishing, Bristol, Philadelphia, 1996.
40.
Properties of atoms in molecules: additivity and transferability of group polarizabilities
Bader R.F., Keith T.A., Gough K.M., Laidig K.E.
Molecular Physics, 1992
42.
Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity
Bader R.F., MacDougall P.J., Lau C.D.
Journal of the American Chemical Society, 1984
43.
The Nature of Halogen⋅⋅⋅Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis
Bui T., Dahaoui S., Lecomte C., Desiraju G., Espinosa E.
Angewandte Chemie - International Edition, 2009
44.
Role of Directed van der Waals Bonded Interactions in the Determination of the Structures of Molecular Arsenate Solids
Gibbs G.V., Wallace A.F., Cox D.F., Dove P.M., Downs R.T., Ross N.L., Rosso K.M.
Journal of Physical Chemistry A, 2009
45.
Quantitative Analysis of the Electrostatic Potential in Rock-Salt Crystals Using Accurate Electron Diffraction Data
Tsirelson V.G., Avilov A.S., Lepeshov G.G., Kulygin A.K., Stahn J., Pietsch U., Spence J.C.
Journal of Physical Chemistry B, 2001