Review on C60S Spectra
Keywords:Hartree–Fock method, infrared spectra, Raman spectra, C60S
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.
D. Heymann. Chemistry of fullerene on the earth and in the solar system. Carbon 29, 684 (1991).
D. Heymann, J.C. Stormer, M.L. Pierson. Buckminsterfullerene (C60) dissolves in molten and solid sulfur. Carbon 29, 1053 (1991).
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).
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).
Z. Stanina, S. Lee. MNDO computations of the 6/6 and 5/6 structure of C60S. J. Mol. Struc. (Theochem) 339, 83 (1995).
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).
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).
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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