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Theoretical confirmation of existence of X center dot center dot center dot Au non-covalent contacts. / Novikov, Alexander S.

In: Inorganica Chimica Acta, Vol. 471, No. Supplement C, 24.02.2018, p. 126-129.

Research output: Contribution to journal › Article › peer-review

Harvard

Novikov, AS 2018, 'Theoretical confirmation of existence of X center dot center dot center dot Au non-covalent contacts', Inorganica Chimica Acta, vol. 471, no. Supplement C, pp. 126-129. https://doi.org/10.1016/j.ica.2017.11.009

APA

Novikov, A. S. (2018). Theoretical confirmation of existence of X center dot center dot center dot Au non-covalent contacts. Inorganica Chimica Acta, 471(Supplement C), 126-129. https://doi.org/10.1016/j.ica.2017.11.009

Vancouver

Novikov AS. Theoretical confirmation of existence of X center dot center dot center dot Au non-covalent contacts. Inorganica Chimica Acta. 2018 Feb 24;471(Supplement C):126-129. https://doi.org/10.1016/j.ica.2017.11.009

Author

Novikov, Alexander S. / Theoretical confirmation of existence of X center dot center dot center dot Au non-covalent contacts. In: Inorganica Chimica Acta. 2018 ; Vol. 471, No. Supplement C. pp. 126-129.

BibTeX

@article{7b9a5b753b9e4d6daeb8aa4c7aeb3c8a,
title = "Theoretical confirmation of existence of X center dot center dot center dot Au non-covalent contacts",
abstract = "The supramolecular assembly based on various intermolecular interactions involving metal centers currently is cutting edge topic in coordination chemistry community. Meanwhile, there are several reports whose authors simply did not pay any attention to the phenomenon of metal-involving X⋯Au (X = I, Cl) non-covalent contacts. We have proved the existence of such non-covalent interactions in model structures for the solvates [Au(CN) 2] −·CH 2Cl 2 and [AuBr 2] −·(C 2I 4) 4 using DFT calculations followed by the topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) based on the experimental geometrical parameters. The appropriate bond critical points (3, −1) were located and energies for these weak contacts (2–5 kcal/mol) were estimated. ",
keywords = "Non-covalent interactions, DFT calculations, QTAIM, DFT calculations, Non-covalent interactions, QTAIM, DESIGN, COMPLEXES, CRYSTAL-STRUCTURES, NETWORKS, OXIDATIVE ADDITION, SUPRAMOLECULAR CHEMISTRY, TRANSITION-ELEMENTS, PSEUDOPOTENTIALS, SYSTEMS, HALOGEN BOND",
author = "Novikov, {Alexander S.}",
note = "Funding Information: The author thanks the Russian Foundation for Basic Research for support of his studies (project 16-33-00212). Prof. V. Yu. Kukushkin and Mr. D.M. Ivanov (Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russian Federation) are thanked for stimulating discussions and valuable comments. Appendix A",
year = "2018",
month = feb,
day = "24",
doi = "10.1016/j.ica.2017.11.009",
language = "English",
volume = "471",
pages = "126--129",
journal = "Inorganica Chimica Acta",
issn = "0020-1693",
publisher = "Elsevier",
number = "Supplement C",

}

RIS

TY - JOUR

T1 - Theoretical confirmation of existence of X center dot center dot center dot Au non-covalent contacts

AU - Novikov, Alexander S.

N1 - Funding Information: The author thanks the Russian Foundation for Basic Research for support of his studies (project 16-33-00212). Prof. V. Yu. Kukushkin and Mr. D.M. Ivanov (Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russian Federation) are thanked for stimulating discussions and valuable comments. Appendix A

PY - 2018/2/24

Y1 - 2018/2/24

N2 - The supramolecular assembly based on various intermolecular interactions involving metal centers currently is cutting edge topic in coordination chemistry community. Meanwhile, there are several reports whose authors simply did not pay any attention to the phenomenon of metal-involving X⋯Au (X = I, Cl) non-covalent contacts. We have proved the existence of such non-covalent interactions in model structures for the solvates [Au(CN) 2] −·CH 2Cl 2 and [AuBr 2] −·(C 2I 4) 4 using DFT calculations followed by the topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) based on the experimental geometrical parameters. The appropriate bond critical points (3, −1) were located and energies for these weak contacts (2–5 kcal/mol) were estimated.

AB - The supramolecular assembly based on various intermolecular interactions involving metal centers currently is cutting edge topic in coordination chemistry community. Meanwhile, there are several reports whose authors simply did not pay any attention to the phenomenon of metal-involving X⋯Au (X = I, Cl) non-covalent contacts. We have proved the existence of such non-covalent interactions in model structures for the solvates [Au(CN) 2] −·CH 2Cl 2 and [AuBr 2] −·(C 2I 4) 4 using DFT calculations followed by the topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) based on the experimental geometrical parameters. The appropriate bond critical points (3, −1) were located and energies for these weak contacts (2–5 kcal/mol) were estimated.

KW - Non-covalent interactions

KW - DFT calculations

KW - QTAIM

KW - DFT calculations

KW - Non-covalent interactions

KW - QTAIM

KW - DESIGN

KW - COMPLEXES

KW - CRYSTAL-STRUCTURES

KW - NETWORKS

KW - OXIDATIVE ADDITION

KW - SUPRAMOLECULAR CHEMISTRY

KW - TRANSITION-ELEMENTS

KW - PSEUDOPOTENTIALS

KW - SYSTEMS

KW - HALOGEN BOND

UR - http://www.scopus.com/inward/record.url?scp=85033392865&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/theoretical-confirmation-existence-xau-noncovalent-contacts

U2 - 10.1016/j.ica.2017.11.009

DO - 10.1016/j.ica.2017.11.009

M3 - Article

VL - 471

SP - 126

EP - 129

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

SN - 0020-1693

IS - Supplement C

ER -

ID: 9345800