Home / Publications / The role of intermolecular H···H and C···H interactions in the ordering of [2.2]paracyclophane at 100 K: estimation of the sublimation energy from the experimental electron density function

The role of intermolecular H···H and C···H interactions in the ordering of [2.2]paracyclophane at 100 K: estimation of the sublimation energy from the experimental electron density function

Konstantin Alexandrovich Lyssenko 1
Konstantin Alexandrovich Lyssenko
, 
Alexander Aleksandrovich Korlyukov 1
Alexander Aleksandrovich Korlyukov
, 
Mikhail Yuvenal'evich Antipin 1
Mikhail Yuvenal'evich Antipin
10.1070/MC2005v015n03ABEH002090
Published 2005-05-04
Communication , Volume 15, Issue 3, 90-92
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Lyssenko K. A., Korlyukov A. A., Antipin M. Y. The role of intermolecular H···H and C···H interactions in the ordering of [2.2]paracyclophane at 100 K: estimation of the sublimation energy from the experimental electron density function // Mendeleev Communications. 2005. Vol. 15. No. 3. pp. 90-92.
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Lyssenko K. A., Korlyukov A. A., Antipin M. Y. The role of intermolecular H···H and C···H interactions in the ordering of [2.2]paracyclophane at 100 K: estimation of the sublimation energy from the experimental electron density function // Mendeleev Communications. 2005. Vol. 15. No. 3. pp. 90-92.
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TY - JOUR
DO - 10.1070/MC2005v015n03ABEH002090
UR - https://mendcomm.colab.ws/publications/10.1070/MC2005v015n03ABEH002090
TI - The role of intermolecular H···H and C···H interactions in the ordering of [2.2]paracyclophane at 100 K: estimation of the sublimation energy from the experimental electron density function
T2 - Mendeleev Communications
AU - Lyssenko, Konstantin Alexandrovich
AU - Korlyukov, Alexander Aleksandrovich
AU - Antipin, Mikhail Yuvenal'evich
PY - 2005
DA - 2005/05/04
PB - Mendeleev Communications
SP - 90-92
IS - 3
VL - 15
ER -
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@article{2005_Lyssenko,
author = {Konstantin Alexandrovich Lyssenko and Alexander Aleksandrovich Korlyukov and Mikhail Yuvenal'evich Antipin},
title = {The role of intermolecular H···H and C···H interactions in the ordering of [2.2]paracyclophane at 100 K: estimation of the sublimation energy from the experimental electron density function},
journal = {Mendeleev Communications},
year = {2005},
volume = {15},
publisher = {Mendeleev Communications},
month = {May},
url = {https://mendcomm.colab.ws/publications/10.1070/MC2005v015n03ABEH002090},
number = {3},
pages = {90--92},
doi = {10.1070/MC2005v015n03ABEH002090}
}
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Lyssenko, Konstantin Alexandrovich, et al. “The role of intermolecular H···H and C···H interactions in the ordering of [2.2]paracyclophane at 100 K: estimation of the sublimation energy from the experimental electron density function.” Mendeleev Communications, vol. 15, no. 3, May. 2005, pp. 90-92. https://mendcomm.colab.ws/publications/10.1070/MC2005v015n03ABEH002090.

Abstract

The intermolecular interactions responsible for the ordering of the [2.2]paracyclophane molecule in a crystal at 100 K have been found out and their strengths and the lattice energy have been estimated on the basis of a high resolution X-ray diffraction study and plane-wave DFT calculations.

References

1.
10.1070/MC2005v015n03ABEH002090_bib1_1
Pertsin
The Atom–Atom Potential Method, 1986
2.
Statistical analysis of some structural properties of solid hydrocarbons
Gavezzotti A.
Journal of the American Chemical Society, 1989
4.
Molecular packing of crystalline azahydrocarbons
Gavezzotti A., Filippini G.
Acta Crystallographica Section B Structural Science, 1992
7.
Dihydrogen Bonds in Solid BH3NH3
Morrison C.A., Siddick M.M.
Angewandte Chemie - International Edition, 2004
8.
Chemical Applications of X-ray Charge-Density Analysis
Koritsanszky T.S., Coppens P.
Chemical Reviews, 2001
9.
10.1070/MC2005v015n03ABEH002090_bib4_2
Bader
Atoms in Molecules. A Quantum Theory, 1990
11.
On the Possibility of Kinetic Energy Density Evaluation from the Experimental Electron-Density Distribution
Abramov Y.A.
Acta Crystallographica Section A Foundations of Crystallography, 1997
12.
About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions
Espinosa E., Alkorta I., Rozas I., Elguero J., Molins E.
Chemical Physics Letters, 2001
13.
The mapping of electronic energy distributions using experimental electron density
Tsirelson V.G.
Acta Crystallographica Section B Structural Science, 2002
14.
I. V. Glukhov, K. A. Lyssenko, A. A. Korlyukov and M. Yu. Antipin., Izv. Akad. Nauk, Ser. Khim., 2005, in press.
16.
The Transannular Interaction in [2.2]Paracyclophane: Repulsive or Attractive?
Lyssenko K.A., Antipin M.Y., Antonov D.Y.
ChemPhysChem, 2003
17.
Distinctive Normal Harmonic Vibrations of [2.2]Paracyclophane
Walden S.E., Glatzhofer D.T.
Journal of Physical Chemistry A, 1997
18.
Theoretical Study on the Molecular Distortions in [2.2]Paracyclophane and Cyclobutane
Henseler D., Hohlneicher G.
Journal of Physical Chemistry A, 1998
19.
Molecular distortions in higher symmetric, multibridged [2 n ]cyclophanes
Henseler D., Hohlneicher G.
Journal of Molecular Structure THEOCHEM, 2000
20.
The enthalpies of combustion and formation of [2.2]-paracyclophane and triptycene
Rodgers D.L., Westrum E.F., Andrews J.T.
Journal of Chemical Thermodynamics, 1973
22.
Testing aspherical atom refinements on small-molecule data sets
Hansen N.K., Coppens P.
Acta Crystallographica Section A, 1978
23.
T. S. Koritsansky, S. T. Howard, T. Richter, P. Macchi, A. Volkov, C. Gatti, P. R. Mallinson, L. J. Farrugia, Z. Su and N. K. Hansen, XD – A Computer Program Package for Multipole Refinement and Topological Analysis of Charge Densities from Diffraction Data, 2003
27.
A. Stash and V. Tsirelson., WinXPRO – a Program for Calculation of the Crystal and Molecular Properties Using the Model Electron Density, Moscow, 2001. A further information available at http://xray.nifhi.ru/wxp/.
28.
10.1070/MC2005v015n03ABEH002090_bib13
Kirzhnits
Sov. Phys. JETP, 1957
29.
J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, M. Parrinello and M. Tuckerman. CPMD v. 3.9.1, MPI für Festkorper-forschung and IBM, Zurich Research Laboratory 1995-2004.
30.
Efficient pseudopotentials for plane-wave calculations
Troullier N., Martins J.L.
Physical Review B, 1991
31.
Efficacious Form for Model Pseudopotentials
Kleinman L., Bylander D.M.
Physical Review Letters, 1982
32.
New generalized gradient approximation functionals
Boese A.D., Doltsinis N.L., Handy N.C., Sprik M.
Journal of Chemical Physics, 2000
33.
10.1070/MC2005v015n03ABEH002090_bib18
Monkhorst
Phys. Rev., 1975