Home Bonding analysis of the C2 precursor Me3E–C2–I(Ph)FBF3 (E = C, Si, Ge)
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Bonding analysis of the C2 precursor Me3E–C2–I(Ph)FBF3 (E = C, Si, Ge)

  • Sai Manoj N. V. T. Gorantla , Sudip Pan , Kartik Chandra Mondal EMAIL logo and Gernot Frenking EMAIL logo
Published/Copyright: March 14, 2022
Pure and Applied Chemistry
From the journal Pure and Applied Chemistry Volume 94 Issue 7

Abstract

A series of possible precursors for generating C2 with the general formula Me3E–C2–I(Ph)FBF3 [E = C (1), Si (2), and Ge (3)] has been theoretically investigated using quantum chemical calculations. The equilibrium geometries of all species show a linear E–C2–I+ backbone. The inspection of the electronic structure of the Me3E–C2 bond by energy decomposition analysis coupled with the natural orbital for chemical valence (EDA-NOCV) method suggests a combination of electron sharing C–C σ-bond and v weak π-dative bond between Me3C and C2 fragments in the doublet state for species 1 (E = C). For species 2 (Si) and 3 (Ge), the analysis reveals σ-dative Me3E–C2 bonds (E = Si, Ge; Me3E←C2) resulting from the interaction of singly charged (Me3E)+ and (C2–IPh(BF4))− fragments in their singlet states. The C2–I bond is diagnosed as an electron sharing σ-bond in all three species, 1, 2 and 3.

Keywords: Bonding and reactivity; chemistry and its applications; dicarbon precursor; EDA-NOCV analysis; electron-sharing vs dative bonding; VCCA-2021
Corresponding authors: Kartik Chandra Mondal, Department of Chemistry, Indian Institute of Technology Madras, Chennai 600036, India, e-mail: ; and Gernot Frenking, Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße, 35032 Marburg, Germany; and Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, Nanjing 211816, China, e-mail:

Article note: A collection of invited papers based on presentations at the Virtual Conference on Chemistry and its Applications (VCCA-2021) held on-line, 9–13 August 2021.

Funding source: Deutsche Forschungsgemeinschaft

  1. Research funding: S.M. thanks CSIR for SRF fellowship. K.C.M thanks SERB for the ECR grant (ECR/2016/000890) and IIT Madras for seed grant. GF thanks the Deutsche Forschungsgemeinschaft for financial support.

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  2. In this issue
  3. Editorial
  4. The virtual conference on chemistry and its applications, VCCA-2021, 9–13 August 2021
  5. Conference papers
  6. Hexabenzocoronene functionalized with antiaromatic S- and Se-core-modified porphyrins (isophlorins): comparison with the dyad with regular porphyrin
  7. Bonding analysis of the C2 precursor Me3E–C2–I(Ph)FBF3 (E = C, Si, Ge)
  8. Supporting the fight against the proliferation of chemical weapons through cheminformatics
  9. Disinfecting activity of some diphenyltin(IV) benzoate derivative compounds
  10. HCV genotype-specific drug discovery through structure-based virtual screening
  11. ExcelAutomat 1.4: generation of supporting information
  12. Use of Circular Dichroism in the characterization of the fusion protein SARS-CoV-2 S protein (RBD)-hFc
  13. Experimental determination of activation rate constant and equilibrium constant for bromo substituted succinimide initiators for an atom transfer radical polymerization process
  14. Degradation of o-, m-, p-cresol isomers using ozone in the presence of V2O5-supported Mn, Fe, and Ni catalysts
  15. The beginnings of chemistry: from ancient times until 1661
  16. Chemical substitution in processes for inherently safer design: pros and cons
  17. Experimental and theoretical study of the dye-sensitized solar cells using Hibiscus sabdariffa plant pigment coupled with polyaniline/graphite counter electrode
https://doi.org/10.1515/pac-2021-1102
Keywords for this article
Bonding and reactivity; chemistry and its applications; dicarbon precursor; EDA-NOCV analysis; electron-sharing vs dative bonding; VCCA-2021

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Editorial
  4. The virtual conference on chemistry and its applications, VCCA-2021, 9–13 August 2021
  5. Conference papers
  6. Hexabenzocoronene functionalized with antiaromatic S- and Se-core-modified porphyrins (isophlorins): comparison with the dyad with regular porphyrin
  7. Bonding analysis of the C2 precursor Me3E–C2–I(Ph)FBF3 (E = C, Si, Ge)
  8. Supporting the fight against the proliferation of chemical weapons through cheminformatics
  9. Disinfecting activity of some diphenyltin(IV) benzoate derivative compounds
  10. HCV genotype-specific drug discovery through structure-based virtual screening
  11. ExcelAutomat 1.4: generation of supporting information
  12. Use of Circular Dichroism in the characterization of the fusion protein SARS-CoV-2 S protein (RBD)-hFc
  13. Experimental determination of activation rate constant and equilibrium constant for bromo substituted succinimide initiators for an atom transfer radical polymerization process
  14. Degradation of o-, m-, p-cresol isomers using ozone in the presence of V2O5-supported Mn, Fe, and Ni catalysts
  15. The beginnings of chemistry: from ancient times until 1661
  16. Chemical substitution in processes for inherently safer design: pros and cons
  17. Experimental and theoretical study of the dye-sensitized solar cells using Hibiscus sabdariffa plant pigment coupled with polyaniline/graphite counter electrode
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