How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D)

Journal article

Makarewicz, E., Gordon, A.J. and Berski, S. 2016. How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D). Structural Chemistry. 27, pp. 57-64. https://doi.org/10.1007/s11224-015-0719-0
AuthorsMakarewicz, E., Gordon, A.J. and Berski, S.
Abstract

Nature of bonding in the NgBeS (Ng = Ar, Kr, Xe) molecules has been studied using topological analysis of ELF, ELI-D functions with the wave function approximated at the DFT (M062X, B3LYP + ZORA), MP2, CCSD and CASSCF level of calculations. Both Xe–Be and Be=S bonds display topological features typical for the covalent-dative bonding. The V2(Xe) attractor characterising electron density, involved in interaction with the beryllium atom, is closer to the C(Be) core than to C(Xe). The population of the respective basin ranges between 1.59e (B3LYP + ZORA) and 1.83e (CCSD). The beryllium–sulphur bond is described by the bonding disynaptic basin V(Be,S) with the population between 3.22e (CASSCF) and 3.48e (M062X). The approximate weights for the Be–S and Be=S resonance forms are 0.3 and 0.7, respectively, in all molecules. Both the NgBe and BeS bonds are highly polarised with the values of the p SBe and p NgBe polarity indices (CCSD) of 0.8 and 0.9–1.0 for all studied molecules.

KeywordsNoble gas; Xenon; Krypton; Argon; Topology; ELF; Chemical bond
Year2016
JournalStructural Chemistry
Journal citation27, pp. 57-64
PublisherSpringer
ISSN1040-0400
1572-9001
Digital Object Identifier (DOI)https://doi.org/10.1007/s11224-015-0719-0
Official URLhttps://link.springer.com/article/10.1007/s11224-015-0719-0
Publication dates
Online16 Jan 2016
Publication process dates
Accepted24 Nov 2015
Deposited21 Feb 2024
Publisher's version
License
File Access Level
Open
Supplemental file
File Access Level
Open
Output statusPublished
References

1. Popelier PLA (2005) In: Structure and bonding. Intermolecular
forces and clusters. Springer, Heidelberg
2. Popelier PLA, Bre´mond E ´ AG (2009) Int J Quantum Chem
109:2542–2553
3. Silvi B, Savin A (1994) Nature (London, UK) 371:683–686
4. Kohout M (2004) Int J Quantum Chem 97:658
5. Kohout M (2007) Faraday Discuss 135:43–54
6. Fradera X, Austen MA, Bader RFW (1999) J Phys Chem A
103:304–314
7. Frenking G, Koch W, Gauss J, Cremer D (1988) J Am Chem Soc
110:8007–8016
8. Wang Q, Wang X (2013) J Phys Chem A 117:1508–1513
9. Becke AD (1993) J Chem Phys 98:5648–5652
10. Zhao Y, Truhlar DG (2008) Theor Chem Acc 120:215–241
11. Møller C, Plesset MS (1934) Phys Rev 46:618–622
12. Head-Gordon M, Pople JA, Frisch MJ (1998) Chem Phys Lett
153:503–506
13. Pople JA, Head-Gordon M, Raghavachari K (1987) J Chem Phys
87:5968–7595
14. Rappoport D, Furche F (2010) J Chem Phys 133:134105–134111
15. van Lenthe E, Baerends EJ (2003) J Comput Chem 24:1142–1156
16. van Lenthe E, Baerends EJ, Snijders JG (1993) J Chem Phys
99:4597–4610
17. van Lenthe E, Baerends EJ, Snijders JG (1994) J Chem Phys
101:9783–9792
18. van Lenthe E, Ehlers AE, Baerends EJ (1999) J Chem Phys
110:8943–8953
19. Hegarty D, Robb MA (1979) Mol Phys 38:1795–1812
20. Eade RHA, Robb MA (1981) Chem Phys Lett 83:362–368
21. Schlegel HB, Robb MA (1982) Chem Phys Lett 93:43–46
22. Bernardi F, Bottini A, McDougall JJW, Robb MA, Schlegel HB
(1984) Symp Chem Soc 19:137–147
23. Frisch MJ, Ragazos IN, Robb MA, Schlegel HB (1992) Chem
Phys Lett 189:524–528
24. Yamamoto N, Vreven T, Robb MA, Frisch MJ, Schlegel HB
(1996) Chem Phys Lett 250:373–378
25. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA,
Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson
GA et al (2010) Gaussian 09, revision B.01. Gaussian, Inc.,
Wallingford, CT
26. te Velde G, Bickelhaupt FM, van Gisbergen SJA, Fonseca Guerra
C, Baerends EJ, Snijders JG, Ziegler T (2001) J Comput Chem
22:931–967
27. Fonseca Guerra C, Snijders JG, te Velde G, Baerends EJ (1998)
Theor Chem Acc 99:391–403
28. ADF2013 (2013), SCM. Theoretical chemistry. Vrije Universiteit,
Amsterdam, http://www.scm.com
29. Noury S, Krokidis X, Fuster F, Silvi B (2009) Topmod09.
Universite´ Pierre et Marie Curie and CNRS, Paris
30. Feixas F, Matito E, Duran M, Sola` M, Silvi B (2011) J Chem
Theory Comput 7:1231
31. Kohout M (2011) DGrid, version 4.6, User’s Guide, Radebeul
32. Savin A, Silvi B, Coionna F (1996) Can J Chem 74:1088–1096
33. Anslyn EV, Doughert DA (2006) Modern physical organic
chemistry. University Science Book, Sausalito, CA
34. Silvi B (2004) Phys Chem Chem Phys 6:256–260
35. Raub S, Jansen G (2001) Theor Chem Acc 106:223–232

Permalink -

https://repository.canterbury.ac.uk/item/97270/how-many-electrons-form-chemical-bonds-in-the-ngbes-ng-ar-kr-xe-molecules-topological-study-using-the-electron-localisation-function-elf-and-electron-localisability-indicator-eli-d

Download files

Publisher's version
s11224-015-0719-0.pdf
License: CC BY 4.0
File access level: Open

  • 59
    total views
  • 10
    total downloads
  • 0
    views this month
  • 0
    downloads this month

Export as

Related outputs

Exploring the factors for inequalities in attainment outcomes within foundation year business and law at CCCU – A student perspective
Gordon, A.J, Tschirhart, C. and Rolfe, P. 2025. Exploring the factors for inequalities in attainment outcomes within foundation year business and law at CCCU – A student perspective.
How can we educate future generations to effectively respond to global challenges and live sustainably?
Gordon, A.J. and Simpson, S. 2024. How can we educate future generations to effectively respond to global challenges and live sustainably? in: Billingsley, B., Chappell, K. and Simpson, S. (ed.) The Future of Knowledge: The Role of Epistemic Insight in Interdisciplinary Learning London Bloomsbury. pp. 117-136
Importance of entrepreneurship for students and academics.
Gordon, A.J. 2024. Importance of entrepreneurship for students and academics.
The challenges of leading and managing Polish Saturday schools in the United Kingdom.
Gordon, A. J. and Kozinska, M.A. 2024. The challenges of leading and managing Polish Saturday schools in the United Kingdom.
Building collaborations for a better future: Empowering diverse communities in Kent through collaboration, innovation and research
Gordon, A. J. and Stancu, R. F. 2024. Building collaborations for a better future: Empowering diverse communities in Kent through collaboration, innovation and research.
Creative strategies for implementing digital tools
Gordon, A.J. and Keane, K. 2024. Creative strategies for implementing digital tools .
Harnessing the power of AI in business
Gordon, A. J. and Keane, K. 2024. Harnessing the power of AI in business.
A self-study of teaching teachers using Epistemic Insight
Warhurst, A., Gordon, A.J. and Campbell, R. 2024. A self-study of teaching teachers using Epistemic Insight.
Exploring leadership and entrepreneurship in Polish supplementary schools in England: A pilot study
Gordon, A. J. and Kozinska, M.A. 2024. Exploring leadership and entrepreneurship in Polish supplementary schools in England: A pilot study.
Female entrepreneurship: Challenges and opportunities
Gordon, A.J. 2024. Female entrepreneurship: Challenges and opportunities.
EI STFC Power of Light animation - introducing Big Questions and Diamond Light Source
Cullimore, M., Billingsley, B., Heyes, J. and Gordon, A. EI STFC Power of Light animation - introducing Big Questions and Diamond Light Source. https://doi.org/10.5281/zenodo.7439214
Topological analysis of Electron Localization Function (ELF) as a tool for understanding electronic structure
Berski, S. and Gordon, A. J. 2023. Topological analysis of Electron Localization Function (ELF) as a tool for understanding electronic structure. in: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering Elsevier.
Collaborating to improve teaching and learning about sustainability within an international learning community
Gordon, A., Simpson, S., Lawson, F. and Thomas, C. 2023. Collaborating to improve teaching and learning about sustainability within an international learning community.
Embedding epistemic insight (EI) in teacher training programmes in English universities: barriers and how to overcome them
Billingsley, B., Riga, F., Windsor, Mark and Gordon, A. 2023. Embedding epistemic insight (EI) in teacher training programmes in English universities: barriers and how to overcome them. Teacher Development. https://doi.org/10.1080/13664530.2023.2236056
Co-creation of learning resources that cross disciplinary boundaries within an international learning community
Gordon, A., Thomas, C., Simpson, S. and Lawson, F. 2023. Co-creation of learning resources that cross disciplinary boundaries within an international learning community.
Power of Light – collaborative co-creation of innovative resources for primary science education.
Gordon, A. and Cullimore, M. 2023. Power of Light – collaborative co-creation of innovative resources for primary science education.
Teaching sustainability and stewardship workshop 1: Collaborative approach to developing engagement with science and religion: Exploring sustainability in an international learning community
Gordon, A., Lawson, F., Simpson, S. and Thomas, C. 2023. Teaching sustainability and stewardship workshop 1: Collaborative approach to developing engagement with science and religion: Exploring sustainability in an international learning community.
Leading learning and teaching transformation across the ITE EI consortium –impact across the partner institutions
Gordon, A. 2023. Leading learning and teaching transformation across the ITE EI consortium –impact across the partner institutions.
Do multiple bonds to the boron atom exist?
Berski, S., Mierzwa, G. and Gordon, A. 2023. Do multiple bonds to the boron atom exist?
The Power of Light Zine 3 - Why do we explore the world around us? - an epistemically insightful way to explore the nature of science and research at Diamond Light Source, UK
Cullimore, M., Halford, K., Day, S,, Gordon, A., Billingsley, B. and Mosselmans, F. 2022. The Power of Light Zine 3 - Why do we explore the world around us? - an epistemically insightful way to explore the nature of science and research at Diamond Light Source, UK. https://doi.org/10.5281/zenodo.7438811
The Power of Light Zine 2 - Why does life exist? - an epistemically insightful way to explore the nature of science and research at Diamond Light Source, UK
Cullimore, M., Geraki, T., Linton, P., Gordon, A., Billingsley, B. and Halford, K. 2022. The Power of Light Zine 2 - Why does life exist? - an epistemically insightful way to explore the nature of science and research at Diamond Light Source, UK. https://doi.org/10.5281/zenodo.7438698
The Power of Light Zine 1 - Why do things change? - an epistemically insightful way to explore the nature of science and research at Diamond Light Source, UK
Cullimore, M., Halford, K., Mosselmans, F., Reeve, L., Billingsley, B. and Gordon, A. 2022. The Power of Light Zine 1 - Why do things change? - an epistemically insightful way to explore the nature of science and research at Diamond Light Source, UK. https://doi.org/10.5281/zenodo.7401129
CPD 1 - Embedding Epistemic Insight and Big Questions across a whole school curriculum
Simpson, S. and Gordon, A. 2022. CPD 1 - Embedding Epistemic Insight and Big Questions across a whole school curriculum. https://doi.org/10.5281/zenodo.7729394
Creating epistemically insightful learning experiences in primary classrooms: insights into the nature of science
Gordon, A., Simpson, S. and Lawson, F. 2022. Creating epistemically insightful learning experiences in primary classrooms: insights into the nature of science.
Transforming teacher education - introducing ITE students to Epistemic Insight: a workshop
Warhurst, A., Campbell, R. and Gordon, A.J. 2022. Transforming teacher education - introducing ITE students to Epistemic Insight: a workshop.
Bristlebots and other friends. A progression of Epistemic insight workshops using small things to ask big questions
Bentley, K., Gordon, A.J. and Litchfield, A. 2022. Bristlebots and other friends. A progression of Epistemic insight workshops using small things to ask big questions.
Science, religion and sustainability in schools: outlining a teacher learning community approach.
Gordon, A.J., Lawson, F., Simpson, S. and Thomas, C. 2022. Science, religion and sustainability in schools: outlining a teacher learning community approach.
The epistemic insight digest: Issue : Autumn 2022
Gordon, A., Shalet, D., Simpson, S., Hassanin, H., Lawson, F., Lawson, M., Litchfield, A., Thomas, C., Canetta, E., Manley, K. and Choong, C. Shalet, D. (ed.) 2022. The epistemic insight digest: Issue : Autumn 2022. Canterbury Canterbury Christ Church University.
Leading transformation in ITE teaching within the EI consortium
Gordon, A.J. 2022. Leading transformation in ITE teaching within the EI consortium.
The epistemic insight digest: Issue 4: Spring 2022
Gordon, A., Cullimore, M., Hackett, L., Shalet, D., Jennings, B-L, Semaan, A. S. and Pickett, M. Shalet, D. (ed.) 2022. The epistemic insight digest: Issue 4: Spring 2022. Canterbury Canterbury Christ Church University.
Interdisciplinary engineering education - essential for the 21st century
Gordon, A., Simpson, S. and Hassanin, H. 2022. Interdisciplinary engineering education - essential for the 21st century.
Theoretical insights and quantitative prediction of the nature of boron–chalcogen (O, S, Se, Te) interactions using the electron density and the electron localisation function (ELF)
Michalski, M., Gordon, A. and Berski, S. 2021. Theoretical insights and quantitative prediction of the nature of boron–chalcogen (O, S, Se, Te) interactions using the electron density and the electron localisation function (ELF). Polyhedron. https://doi.org/10.1016/j.poly.2021.115495
In the search for ditriel B⋯Al non-covalent bonding
Berski, S. and Gordon, A. 2021. In the search for ditriel B⋯Al non-covalent bonding. New Journal of Chemistry . 45, pp. 16740-16749. https://doi.org/10.1039/D1NJ01963E
The nature of the triple Btriple bondB, double, Bdouble bondB, single, B–B, and one-electron, B.B boron-boron bonds from the topological analysis of electron localisation function (ELF) perspective
Mierzwa, G., Gordon, A.J. and Berski, S. 2020. The nature of the triple Btriple bondB, double, Bdouble bondB, single, B–B, and one-electron, B.B boron-boron bonds from the topological analysis of electron localisation function (ELF) perspective. Journal of Molecular Structure. 1221, p. 128530. https://doi.org/10.1016/j.molstruc.2020.128530
The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods
Mierzwa, G., Gordon, A.J. and Berski, S. 2020. The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods. Journal of Molecular Modeling. 26 (136), pp. 1-23. https://doi.org/10.1007/s00894-020-04374-9
Epistemic insight: a systematic problem and an ecosystemic solution.
Nassaji, M. and Gordon, A.J. 2020. Epistemic insight: a systematic problem and an ecosystemic solution.
Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond
Michalski, M., Gordon, A.J. and Berski, S. 2019. Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond. Stuctural Chemistry. 30, pp. 2181-2189. https://doi.org/10.1007/s11224-019-01407-9
Topological analysis of electron localisation function: Unlocking the nature of B-C chemical bond. Possible existence of multiple bonds B@C and B„C
Mierzwa, G., Gordon, A.J. and Berski, S. 2019. Topological analysis of electron localisation function: Unlocking the nature of B-C chemical bond. Possible existence of multiple bonds B@C and B„C. Polyhedron. 170, pp. 180-187. https://doi.org/https://doi.org/10.1016/j.poly.2019.05.035
The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF)
Michalski, M., Gordon, A.J. and Berski, S. 2019. The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF). Journal of Molecular Modeling. 25, p. 211. https://doi.org/10.1007/s00894-019-4075-7
The electronic structure of molecules with the B F and B Cl bond in light of the topological analysis of electron localization function: Possibility of multiple bonds?
Mierzwa, G., Gordon, A.J. and Berski, S. 2018. The electronic structure of molecules with the B F and B Cl bond in light of the topological analysis of electron localization function: Possibility of multiple bonds? International Journal of Quantum Chemistry. 118, p. e25781. https://doi.org/10.1002/qua.25781
On the nature of the boron–copper interaction. Topological study of the electron localisation function (ELF)
Mierzwa, G., Gordon, A.J. and Berski, S. 2018. On the nature of the boron–copper interaction. Topological study of the electron localisation function (ELF). New Journal of Chemistry . 42, pp. 17096-17114. https://doi.org/10.1039/c8nj03516d
Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective
Cmikiewicz, A., Gordon, A.J. and Berski, S. 2018. Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective. Structural Chemistry. 29, pp. 243-255. https://doi.org/10.1007/s11224-017-1024-x
The nature of inter- and intramolecular interactions in F2OXe…HX (X= F, Cl, Br, I) complexes
Makarewicz, E., Lundell, J., Gordon, A.J. and Berski, S. 2016. The nature of inter- and intramolecular interactions in F2OXe…HX (X= F, Cl, Br, I) complexes. Journal of Molecular Modeling. 22 (119). https://doi.org/10.1007/s00894-016-2970-8
The electronic structure of the xenon insertion compounds XXe–MX2 (X = F, Cl, Br, I; M = B, Al, Ga)
Makarewicz, E., Gordon, A. and Berski, S. 2016. The electronic structure of the xenon insertion compounds XXe–MX2 (X = F, Cl, Br, I; M = B, Al, Ga). Polyhedron. 117, pp. 97-109. https://doi.org/10.1016/j.poly.2016.05.025
On the nature of interactions in the F2OXe…NCCH3 complex: Is there the Xe(IV)-N bond?
Makarewicz, E,, Lundell, J., Gordon, A.J. and Berski, S. 2016. On the nature of interactions in the F2OXe…NCCH3 complex: Is there the Xe(IV)-N bond? Journal of Computational Chemistry. 37 (20), pp. 1876-1886. https://doi.org/10.1002/jcc.24402
Diversity of the nature of the nitrogen-oxygen bond in inorganic and organic nitrites in the light of topological analysis of electron localisation function (ELF)
Berski, S. and Gordon, A. J. 2016. Diversity of the nature of the nitrogen-oxygen bond in inorganic and organic nitrites in the light of topological analysis of electron localisation function (ELF). in: Applications of Topological Methods in Molecular Chemistry https://link.springer.com/chapter/10.1007/978-3-319-29022-5_19 Springer. pp. 529-551
The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism
Berski, S., Gordon, A. J. and Ciunik, Z.L. 2015. The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism. Journal of Molecular Modeling. 21, p. 57. https://doi.org/10.1007/s00894-015-2606-4
Nature of the bonding in the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I) molecules. Topological study on electron density and the electron localization function (ELF)
Makarewicz, E., Gordon, A. J. and Berski, S. 2015. Nature of the bonding in the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I) molecules. Topological study on electron density and the electron localization function (ELF). Journal of Physical Chemistry A. 119 (11), p. 2401–2412. https://doi.org/10.1021/jp508266k
On the multiple B-O bonding using the topological analysis of electron localisation function (ELF)
Mierzwa, G., Gordon, A. J., Latajka, Z. and Berski, S. 2014. On the multiple B-O bonding using the topological analysis of electron localisation function (ELF). Computational and Theoretical Chemistry. 1053, pp. 130-141. https://doi.org/10.1016/j.comptc.2014.10.003