Startseite A computational characterization of N-heterocyclic carbenes for catalytic and nonlinear optical applications
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A computational characterization of N-heterocyclic carbenes for catalytic and nonlinear optical applications

  • Mohammad Alauddin und Mazharul M. Islam ORCID logo EMAIL logo
Veröffentlicht/Copyright: 5. April 2024
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Zeitschrift für Naturforschung B
Aus der Zeitschrift Zeitschrift für Naturforschung B Band 79 Heft 4

Abstract

Very recently, N-heterocyclic carbenes (NHCs) have found a wide range of applications in the fields of catalysis and nonlinear optics. Herein, we have employed 1,3-bis-(1(S)-benzyl)-4,5-dihydro-imidazol-based carbene as a reference molecule and substituted one H atom from each CH2 of the benzyl groups in both sides by CH3, NH2, and CF3 to study the thermodynamic and opto-electronic properties of NHCs theoretically. It was observed that the enthalpy (H), Gibb’s free energy (G), specific heat capacity (C v), and entropy (S) increase significantly in the presence of the electron-withdrawing groups compared to the electron-donating groups. The IR active in-plane bending vibrations of the CH (NHC) group are shifted to the higher frequency region for the considered substituted molecules compared to the reference carbene. The analysis of the electronic properties shows that the CH3-substituted carbene is more reactive for catalytic activities compared to other NHCs. The calculated nonlinear optical (NLO) properties reveal that the NH2-substituted NHC has the largest hyperpolarizability value whereas the CH3-substituted NHC has the largest dipole moment and polarizability among all, making them potential candidates for the development of NLO materials.

Keywords: TD-DFT; IR and Raman Spectroscopy; UV/Vis spectroscopy; nonlinear optics; N-heterocyclic carbene; catalysis
Corresponding author: Mazharul M. Islam, Institute of Physical and Theoretical Chemistry, University of Bonn, Wegelerstr, 12, Bonn 53115, Germany; and School of Chemistry, Cardiff Catalysis Institute, Cardiff University, Main Building, Park Place, CF10 3AT, Cardiff, UK, E-mail:
Dedicated to Professor Thomas Bredow of the University of Bonn on the occasion of his 60th birthday.

Funding source: Rheinische Friedrich-Wilhelms-Universität Bonn

Award Identifier / Grant number: Unassigned

Acknowledgments

MMI acknowledges the ‘guest researcher’ contract at the Institute of Physical and Theoretical Chemistry of the Rheinische Friedrich-Wilhelms-Universität Bonn, Germany.

  1. Research ethics: Not applicable.

  2. Author contributions: The project was designed by MMI, the entire work was supervised by MMI. The computational work was performed by MA. The authors have accepted responsibility for the entire content of this manuscript and approved its submission.

  3. Competing interests: The authors state no conflict of interest.

  4. Research funding: None declared.

  5. Data availability: The raw data can be obtained on request from the corresponding author.

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Received: 2023-10-25
Accepted: 2023-11-20
Published Online: 2024-04-05
Published in Print: 2024-04-25

© 2024 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. In this issue
  3. Editorial
  4. Thomas Bredow zum 60. Geburtstag gewidmet
  5. Research Articles
  6. Ni2Mo3N: crystal structure, thermal properties, and catalytic activity for ammonia decomposition
  7. Ionic conductivity of nanocrystalline γ-AgI prepared by high-energy ball milling
  8. Ba3Mg4Au4 – a ternary auride composed of BaAu2- and BaMg2Au-related slabs
  9. Solvothermal synthesis and selected properties of {[Ni(dien)2]3[V6As8O26]}2+·2 Cl– featuring the small [V6IVAs8IIIO26]4– cluster anion
  10. Ab initio calculations of the chemisorption of atomic H and O on Pt and Ir metal and on bimetallic Pt x Ir y surfaces
  11. mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals
  12. A molecular mechanics implementation of the cyclic cluster model
  13. A computational characterization of N-heterocyclic carbenes for catalytic and nonlinear optical applications
  14. Oxygen diffusion in β-Ga2O3 single crystals under different oxygen partial pressures at 1375 °C
  15. Origin of extended visible light absorption in nitrogen-doped CuTa2O6 perovskites: the role of copper defects
  16. High-temperature all-solid-state batteries with LiBH4 as electrolyte – a case study exploring the performance of TiO2 nanorods, Li4Ti5O12 and graphite as active materials
  17. Cu2Mg5Sn5Se16 – the first selenospinel of the A2B5C5X16 type
  18. Crystal structures and crystallographic classification of titanium silicophosphates – with a note on structure and composition of silicophosphates “M3P5SiO19”
  19. From Cs[C2N3] to Cs3[C6N9] – a thermal and structural investigation
  20. A Hybrid Monte Carlo study of argon solidification
https://doi.org/10.1515/znb-2023-0092
Schlagwörter für diesen Artikel
TD-DFT; IR and Raman Spectroscopy; UV/Vis spectroscopy; nonlinear optics; N-heterocyclic carbene; catalysis

Artikel in diesem Heft

  1. Frontmatter
  2. In this issue
  3. Editorial
  4. Thomas Bredow zum 60. Geburtstag gewidmet
  5. Research Articles
  6. Ni2Mo3N: crystal structure, thermal properties, and catalytic activity for ammonia decomposition
  7. Ionic conductivity of nanocrystalline γ-AgI prepared by high-energy ball milling
  8. Ba3Mg4Au4 – a ternary auride composed of BaAu2- and BaMg2Au-related slabs
  9. Solvothermal synthesis and selected properties of {[Ni(dien)2]3[V6As8O26]}2+·2 Cl– featuring the small [V6IVAs8IIIO26]4– cluster anion
  10. Ab initio calculations of the chemisorption of atomic H and O on Pt and Ir metal and on bimetallic Pt x Ir y surfaces
  11. mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals
  12. A molecular mechanics implementation of the cyclic cluster model
  13. A computational characterization of N-heterocyclic carbenes for catalytic and nonlinear optical applications
  14. Oxygen diffusion in β-Ga2O3 single crystals under different oxygen partial pressures at 1375 °C
  15. Origin of extended visible light absorption in nitrogen-doped CuTa2O6 perovskites: the role of copper defects
  16. High-temperature all-solid-state batteries with LiBH4 as electrolyte – a case study exploring the performance of TiO2 nanorods, Li4Ti5O12 and graphite as active materials
  17. Cu2Mg5Sn5Se16 – the first selenospinel of the A2B5C5X16 type
  18. Crystal structures and crystallographic classification of titanium silicophosphates – with a note on structure and composition of silicophosphates “M3P5SiO19”
  19. From Cs[C2N3] to Cs3[C6N9] – a thermal and structural investigation
  20. A Hybrid Monte Carlo study of argon solidification
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