Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes

Karnoukhova, Valentina Aleksandrovna; Fedyanin, Ivan Vladimirovich; Dubasova, Ekaterina Vladimirovna; Anisimov, Aleksei Al'bertovich; Ananyev, Ivan Vyacheslavovich

doi:10.1016/j.mencom.2023.04.018

Home / Publications / Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes

Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes

Valentina Aleksandrovna Karnoukhova ¹

Valentina Aleksandrovna Karnoukhova

,

Ivan Vladimirovich Fedyanin ¹

Ivan Vladimirovich Fedyanin

0000-0002-4953-3874

,

Ekaterina Vladimirovna Dubasova ¹

Ekaterina Vladimirovna Dubasova

,

Aleksei Al'bertovich Anisimov ^{1, 2}

Aleksei Al'bertovich Anisimov

0000-0001-5097-5584

,

Ivan Vyacheslavovich Ananyev ^{1, 2}

Ivan Vyacheslavovich Ananyev

¹ A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russian Federation

² N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation

10.1016/j.mencom.2023.04.018

Copy DOI

Published 2023-04-13

Communication , Volume 33, Issue 3, 353-356

View PDF

Supporting information

Graphical abstract

11

Share

Cite this

GOST

|

Cite this

GOST Copy

Karnoukhova V. A. et al. Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes // Mendeleev Communications. 2023. Vol. 33. No. 3. pp. 353-356.

GOST all authors (up to 50) Copy

Karnoukhova V. A., Fedyanin I. V., Dubasova E. V., Anisimov A. A., Ananyev I. V. Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes // Mendeleev Communications. 2023. Vol. 33. No. 3. pp. 353-356.

RIS

|

Cite this

RIS Copy

TY - JOUR

DO - 10.1016/j.mencom.2023.04.018

UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.04.018

TI - Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes

T2 - Mendeleev Communications

AU - Karnoukhova, Valentina Aleksandrovna

AU - Fedyanin, Ivan Vladimirovich

AU - Dubasova, Ekaterina Vladimirovna

AU - Anisimov, Aleksei Al'bertovich

AU - Ananyev, Ivan Vyacheslavovich

PY - 2023

DA - 2023/04/13

PB - Mendeleev Communications

SP - 353-356

IS - 3

VL - 33

ER -

BibTex

|

Cite this

BibTex (up to 50 authors) Copy

@article{2023_Karnoukhova,

author = {Valentina Aleksandrovna Karnoukhova and Ivan Vladimirovich Fedyanin and Ekaterina Vladimirovna Dubasova and Aleksei Al'bertovich Anisimov and Ivan Vyacheslavovich Ananyev},

title = {Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes},

journal = {Mendeleev Communications},

year = {2023},

volume = {33},

publisher = {Mendeleev Communications},

month = {Apr},

url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.04.018},

number = {3},

pages = {353--356},

doi = {10.1016/j.mencom.2023.04.018}

}

MLA

Cite this

MLA Copy

Karnoukhova, Valentina Aleksandrovna, et al. “Concerning virial-based estimations of strength of bonding intermolecular interactions in molecular crystals and supramolecular complexes.” Mendeleev Communications, vol. 33, no. 3, Apr. 2023, pp. 353-356. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.04.018.

Keywords

bonding interaction

molecular crystals

molecular vibrations.

topological analysis

topological atom

Abstract

It is shown that the electronic virial-based correlation should be used to estimate bonding contributions to the rigidity of molecular vibrations in crystals.

References

.

10.1039/b508541a

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Weigend F., Ahlrichs R.

Physical Chemistry Chemical Physics, 2005

.

10.1002/jcc.21759

Effect of the damping function in dispersion corrected density functional theory

Grimme S., Ehrlich S., Goerigk L.

Journal of Computational Chemistry, 2011

.

10.1016/S0009-2614(98)00036-0

Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities

Espinosa E., Molins E., Lecomte C.

Chemical Physics Letters, 1998

.

10.1002/jcc.22885

Multiwfn: A multifunctional wavefunction analyzer

Lu T., Chen F.

Journal of Computational Chemistry, 2011

.

10.1021/ct0501093

Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules

Blanco M.A., Martín Pendás A., Francisco E.

Journal of Chemical Theory and Computation, 2005

.

10.1002/jcc.25235

Estimations of energy of noncovalent bonding from integrals over interatomic zero-flux surfaces: Correlation trends and beyond

Romanova A., Lyssenko K., Ananyev I.

Journal of Computational Chemistry, 2018

.

10.1063/1.472933

Rationale for mixing exact exchange with density functional approximations

Perdew J.P., Ernzerhof M., Burke K.

Journal of Chemical Physics, 1996

.

10.1063/1.478522

Toward reliable density functional methods without adjustable parameters: The PBE0 model

Adamo C., Barone V.

Journal of Chemical Physics, 1999

.

10.1063/1.3382344

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Grimme S., Antony J., Ehrlich S., Krieg H.

Journal of Chemical Physics, 2010

.

10.1021/jp807258d

Estimation of Dissociation Energy in Donor−Acceptor Complex AuCl·PPh3 via Topological Analysis of the Experimental Electron Density Distribution Function

Borissova A.O., Korlyukov A.A., Antipin M.Y., Lyssenko K.A.

Journal of Physical Chemistry A, 2008

.

10.1002/chem.201705163

Why Bond Critical Points Are Not “Bond” Critical Points

Shahbazian S.

Chemistry - A European Journal, 2018

.

10.1021/ic801402u

Role of Inner- and Outer-Sphere Bonding in the Sensitization of EuIII-Luminescence Deciphered by Combined Analysis of Experimental Electron Density Distribution Function and Photophysical Data

Puntus L.N., Lyssenko K.A., Antipin M.Y., Bünzli J.G.

Inorganic Chemistry, 2008

.

10.1021/acs.cgd.5b01332

How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?

Spackman M.A.

Crystal Growth and Design, 2015

.

10.1039/b927429d

“Higher density does not mean higher stability” mystery of paracetamol finally unraveled

Nelyubina Y.V., Glukhov I.V., Antipin M.Y., Lyssenko K.A.

Chemical Communications, 2010

.

10.1070/RCR4440

Interplay between non-covalent interactions in complexes and crystals with halogen bonds

Bartashevich E.V., Tsirelson V.G.

Russian Chemical Reviews, 2014

.

10.1039/b505052a

Long-awaited polymorphic modification of triphenyl phosphite

Golovanov D.G., Lyssenko K.A., Antipin M.Y., Vygodskii Y.S., Lozinskaya E.I., Shaplov A.S.

CrystEngComm, 2005

.

10.1021/acs.jpca.7b01495

Toward a Rigorous Definition of a Strength of Any Interaction Between Bader’s Atomic Basins

Ananyev I.V., Karnoukhova V.A., Dmitrienko A.O., Lyssenko K.A.

Journal of Physical Chemistry A, 2017

.

10.1016/j.comptc.2014.04.006

Characterizing the multiple non-covalent interactions in N, S-heterocycles–diiodine complexes with focus on halogen bonding

Bartashevich E.V., Matveychuk Y.V., Troitskaya E.A., Tsirelson V.G.

Computational and Theoretical Chemistry, 2014

.

10.1002/chem.200700408

Bond Paths as Privileged Exchange Channels

Pendás A. ., Francisco E., Blanco M., Gatti C.

Chemistry - A European Journal, 2007

.

10.1016/S0009-2614(98)01399-2

Experimental electron density overlapping in hydrogen bonds: topology vs. energetics

Espinosa E., Lecomte C., Molins E.

Chemical Physics Letters, 1999

.

10.1070/MC2005v015n03ABEH002090

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

Lyssenko K.A., Korlyukov A.A., Antipin M.Y.

Mendeleev Communications, 2005

.

10.1016/j.comptc.2014.10.011

Energetics of non-covalent interactions from electron and energy density distributions

Saleh G., Gatti C., Lo Presti L.

Computational and Theoretical Chemistry, 2015

.

10.1039/B605811F

Carboranes: chemical concepts derived from the AIM study of the experimental and theoretical electron density distribution functions

Glukhov I.V., Lyssenko K.A., Korlyukov A.A., Antipin M.Y.

Faraday Discussions, 2007

.

10.3390/molecules24152733

Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)

Kuznetsov M.L.

Molecules, 2019

.

10.1002/chem.201201457

From “Loose” to “Dense” Crystalline Phases of Calcium Carbonate through “Repulsive” Interactions: An Experimental Charge-Density Study

Nelyubina Y.V., Lyssenko K.A.

Chemistry - A European Journal, 2012

.

10.1002/ejic.201201363

From Coordination Polyhedra to Molecular Environment and Back - Interplay between Coordinate and Hydrogen Bonds in Two Polymorphs of a Cobalt Complex

Ananyev I.V., Nefedov S.E., Lyssenko K.A.

European Journal of Inorganic Chemistry, 2013

.

10.1021/jp057516v

Estimation of the Barrier to Rotation of Benzene in the (η6-C6H6)2Cr Crystal via Topological Analysis of the Electron Density Distribution Function

Lyssenko K.A., Korlyukov A.A., Golovanov D.G., Ketkov S.Y., Antipin M.Y.

Journal of Physical Chemistry A, 2006

.

10.1002/jcc.26390

Interatomic exchange‐correlation interaction energy from a measure of quantum theory of atoms in molecules topological bonding: A diatomic case

Anisimov A.A., Ananyev I.V.

Journal of Computational Chemistry, 2020

.

10.1007/s11172-005-0289-1

Nature of weak inter- and intramolecular contacts in crystals 2. Character of electron delocalization and the nature of X—H...H—X (X = C, B) contacts in the crystal of 1-phenyl-o-carborane

Glukhov I.V., Lyssenko K.A., Korlyukov A.A., Antipin M.Y.

Russian Chemical Bulletin, 2005

.

$Topological Analysis of the Electron Density Distribution in the Crystal of 8,9,10,12-Tetrafluoro-o-carborane on the Basis of the High-Resolution X-ray Diffraction Data at 120 K$

10.1021/ic9807644

Topological Analysis of the Electron Density Distribution in the Crystal of 8,9,10,12-Tetrafluoro-o-carborane on the Basis of the High-Resolution X-ray Diffraction Data at 120 K

Lyssenko K.A., Antipin M.Y., Lebedev V.N.

Inorganic Chemistry, 1998

.

10.1007/PL00010739

Some Thoughts about Bond Energies, Bond Lengths, and Force Constants

Cremer D., Wu A., Larsson A., Kraka E.

Journal of Molecular Modeling, 2000

.

10.1063/1.4747339

Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme

Zou W., Kalescky R., Kraka E., Cremer D.

Journal of Chemical Physics, 2012

.

10.1021/jp406200w

Identification of the Strongest Bonds in Chemistry

Kalescky R., Kraka E., Cremer D.

Journal of Physical Chemistry A, 2013

.

10.1021/jp1029745

How Ambiguous Is the Local Kinetic Energy?†

Anderson J.S., Ayers P.W., Hernandez J.I.

Journal of Physical Chemistry A, 2010

.

10.1007/s00894-012-1463-7

Non-covalent interactions – QTAIM and NBO analysis

Grabowski S.J.

Journal of Molecular Modeling, 2012

.

10.1021/jp013980y

Fundamental Properties and Nature of CH··O Interactions in Crystals on the Basis of Experimental and Theoretical Charge Densities. The Case of 3,4-Bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) Crystal

Gatti C., May E., Destro R., Cargnoni F.

Journal of Physical Chemistry A, 2002

.

10.1070/rcr5002

Modern physical methods for the molecular design of single-molecule magnets

Novikov V.V., Nelyubina Y.V.

Russian Chemical Reviews, 2021

.

10.1007/s11172-009-0005-7

Charge transfer and hydrogen bond energy in glycinium salts

Lyssenko K.A., Barzilovich P.Y., Nelyubina Y.V., Astaf’ev E.A., Antipin M.Y., Aldoshin S.M.

Russian Chemical Bulletin, 2009

.

10.1002/qua.25637

Revisiting the foundations of the quantum theory of atoms in molecules: Some open problems

Shahbazian S.

International Journal of Quantum Chemistry, 2018

.

10.1002/qua.22977

Letter to the Editor: The mathematical soundness and the physical content of the subsystem variational procedure of the QTAIM

Shahbazian S.

International Journal of Quantum Chemistry, 2011

.

10.1016/j.comptc.2017.04.007

QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions

Firme C.L., Monteiro N.K., Silva S.R.

Computational and Theoretical Chemistry, 2017