Review on C60S Spectra

Authors

  • M. Yunus Department of Physics, IFTM University
  • R. Nizam Department of Physics, IFTM University

DOI:

https://doi.org/10.15407/ujpe67.9.653

Keywords:

Hartree–Fock method, infrared spectra, Raman spectra, C60S

Abstract

We present the review on infrared and Raman spectra of C60S which have been calculated byvMohd Yunus & Rashid Nizam through the Hartree–Fock method. They found four isomers:bclosed [6,6]C60S, open [6,6]C60S, closed [5,6]C60S, and open [5,6]C60S. The simulated spectrabwere calculated in [13, 14] for closed [5,6]C60S and closed [6,6]C60S isomers, but Hartree–Fockbmethod did not converge for open [5,6]C60S and open [6,6]C60S isomers. The computed spectrum is divided into fourbranges of frequencies for C60S; these are as follows: 0–600 cm-1,600–800 cm-1, 800–1200 cm-1, and 1200–1650 cm-1. The results are analyzed in each range separately. The strong intense lines are revealed in closed [6,6]C60S, rather than in the closed [5,6]C60S isomer for both Raman and IR spectra. The energy barriers equal to 233.2 kJ · mol-1 and 1.2 kJ · mol-1 are obtained in [13, 14] for the conversion of closed [6,6]C60S isomer to open [5,6]C60S isomer. The values of 82.0 kJ · mol-1 and 150.5 kJ · mol-1 are given in [13, 14] for the inverse conversion from open [5,6]C60S to closed [6,6]C60S isomer.

References

D. Heymann. Chemistry of fullerene on the earth and in the solar system. Carbon 29, 684 (1991).

https://doi.org/10.1016/0008-6223(91)90140-E

D. Heymann, J.C. Stormer, M.L. Pierson. Buckminsterfullerene (C60) dissolves in molten and solid sulfur. Carbon 29, 1053 (1991).

https://doi.org/10.1016/0008-6223(91)90186-M

N.D. Kushch, I. Majchrzak, W. Ciesielski, A. Graja. Preparation and spectral properties of C60S16·0.5C6H5Cl and C60·0.5C6H5Cl compounds. Chem. Phys. Lett. 215, 137 (1993).

https://doi.org/10.1016/0009-2614(93)89276-N

R.H. Michel, M.M. Kappes, P. Adelmann, G. Roth. Preparation and structure of C76(S8)6: A first step in the crystallographic investigation of higher fullerenes. Chem. 33, 1651 (1994).

https://doi.org/10.1002/anie.199416511

Z. Stanina, S. Lee. MNDO computations of the 6/6 and 5/6 structure of C60S. J. Mol. Struc. (Theochem) 339, 83 (1995).

https://doi.org/10.1016/0166-1280(95)04157-2

X. Xu, Z. Shang, G. Wang, Z. Cai, Y. Pan, X. Zhao. Theoretical study on the rearrangement between the isomers of C60X (X = O and S). J. Phys. Chem. A 106, 9284 (2002).

https://doi.org/10.1021/jp0203550

R. Nizam, N. Singh, R. Saxena, S. Parveen. Simulating Raman spectrum of C60Cl6 through Ab initio Method. Intern. J. Emerging Techn. Advanced Eng. 5, 9 (2015).

N.W. Ascroft, N.D. Mermin. Solid State Physics (Saunders, 1976).

P.W. Atkins, R.S. Friedman Molecular Quantum Mechanics (Oxford, 1997).

F. Jensen. Introduction to Computational Chemistry (John Wiley & Sons, 1999).

D. Bakowies, W. Thiel. Chem. Phys. in the press

M.D. Newton, R.E. Stanton. Stability of buckminsterfullerene and related carbon clusters. J. Am Chem. Soc. 108 (9), 2469 (1986).

https://doi.org/10.1021/ja00269a068

Mohd Yunus, Rashid Nizam. Theoretical study of Raman spectra of C60S isomers through Hartree-Fock method. Intern. J. Innovative Res. Sci., Eng. and Techn. 6 (3), 3200 (2017).

Mohd Yunus, Rashid Nizam. Theoretical study of infrared spectra of C60S isomers through Hartree-Fock method. Intern. J. Sci. Res. 5 (8), 1123 (2016).

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Published

2022-12-21

How to Cite

Yunus, M., & Nizam, R. (2022). Review on C60S Spectra. Ukrainian Journal of Physics, 67(9), 653. https://doi.org/10.15407/ujpe67.9.653

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Section

Optics, atoms and molecules