MNDO computations of the 6/6 and 5/6 structures of C60S

Slanina, Zdenêk; Lee, Shyi‐Long

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

Cited by 5 publications

(36 citation statements)

References 23 publications

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“…The closed [6,6] isomer is most stable and the closed [5,6] isomer is most unstable. The result of our present calculations on isomers of C 60 S at AM1 and MNDO levels is in agreement with that of Slanina nad Lee …”

Section: Resultsmentioning

confidence: 99%

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Theoretical Study on the Rearrangement between the Isomers of C₆₀X (X = O and S)

Shang

Wang

et al. 2002

J. Phys. Chem. A

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The rearrangements between the closed [6,6] and open [5,6] isomers of C60O, as well as the closed [6,6], closed [5,6], and open [5,6] isomers of C60S have been studied using semiempirical AM1 and MNDO methods. The results show that the interconversion of the two isomers of C60O follows a two-step pathway involving an intermediate and two transition states. The calculated activation barriers for the migration of oxygen from [6,6]-bond to [5,6]-bond through an intermediate are 189.1 and 54.6 kJ mol-1, respectively. In the opposite way, the calculated activation barriers for the migration of oxygen from [5,6]-bond to [6,6]-bond through an intermediate are 293.2 and 2.7 kJ mol-1, respectively. The interconversion of the closed [6,6] and the open [5,6] isomers of C60S also follows a stepwise pathway via a local energy minimum corresponding to the closed [5,6] isomer. The calculated activation barriers for the migration of sulfur from [6,6]-bond to [5,6]-bond (in open [5,6] isomer) through the closed [5,6] isomer are 233.2 and 1.2 kJ mol-1, respectively. In the opposite way, the calculated activation barriers for the migration of sulfur from [5,6]-bond (in open [5,6] isomer) to [6,6]-bond via the closed [5,6] isomer are 82.0 and 150.5 kJ mol-1, respectively. The large barriers suggested that it should be possible to isolate the closed [6,6] and open [5,6] isomers of C60O at room temperature. This is consistent with experimental results. In addition, it can be inferred from our results that rearrangement between the two isomers of C60O can take place under heating or lighting conditions. Meanwhile, it can be deduced from our results that it should be possible to isolate both the closed [6,6] and the open [5,6] isomers of C60S at room temperature and to convert one into the other when certain energy is offered. It seems that the closed [5,6] isomer of C60S may not be observed experimentally at room temperature.

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Section: Resultsmentioning

confidence: 99%

“…It is believed to have potential applications. The calculations performed by Slanina and Lee showed that C 60 S has three stable isomers, namely closed [6,6], closed [5,6], and open [5,6] isomers. To date no report on the mechanisms of the rearrangements between the three isomers of C 60 S has been found.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on the Rearrangement between the Isomers of C₆₀X (X = O and S)

Shang

Wang

et al. 2002

J. Phys. Chem. A

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“…There are recent semiempirical studies indicating bonding interactions for endohedral phosphorus doping of buckminsterfullerene; [19][20][21] however, these calculations are in conflict with experimental studies [6][7][8][9][10][11][12][13] and ab initio calculations. [14][15][16] Recently it has been shown that the internal curvature of C 60 inhibits covalent bonding of fluorine, and that the F atom prefers to bond to the exterior of (5,5) Many atoms, [23][24][25] including phosphorus, [26][27] chemically react with the exterior of the buckminsterfullerene cage to form epoxy-like bonds, 28 yet, as noted above, this bonding is not observed for atomic phosphorus within C 60 . The difference between the π-system for the interior and the exterior of the C 60 carbon network is the curvature of the fullerene surface.…”

Section: Introductionmentioning

confidence: 98%

“…Many atoms, − including phosphorus, − chemically react with the exterior of the buckminsterfullerene cage to form epoxy-like bonds, yet, as noted above, this bonding is not observed for atomic phosphorus within C 60 . The difference between the π-system for the interior and the exterior of the C 60 carbon network is the curvature of the fullerene surface.…”

Section: Introductionmentioning

confidence: 98%

Bonding of Atomic Phosphorus to Polycyclic Hydrocarbons and Curved Graphitic Surfaces

Melchor

Dobado²,

Larsson³

et al. 2003

J. Am. Chem. Soc.

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We present a theoretical study of the bonding of atomic phosphorus to planar hydrocarbons and to curved graphite-like surfaces. We find that bonding of phosphorus to planar polycyclic hydrocarbons induces curvature away from the phosphorus atom, as defined by the pyramidalization angle. Similarly, bonding of atomic phosphorus to the [5,5] fulvalene-circulene semifullerene and buckminsterfullerene is only possible on the convex side of the carbon surface. On the other hand, we find the interaction of atomic phosphorus with the concave side of fullerene-like surfaces to be nonbonding for both quartet and doublet spin states. We find the prerequisite for stable epoxy-type bonds within these systems is the ability of the carbon atoms to maintain or induce curvature away from the P.C=C bond.

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“…They found four isomers: closed [6,6]C60S, open [6,6]C60S, closed [5,6]C60S, and open [5,6]C60S. The simulated spectra were calculated in [13,14] for closed [5,6]C60S and closed [6,6]C60S isomers, but Hartree-Fock method did not converge for open [5,6]C60S and open [6,6]C60S isomers. The computed spectrum is divided into four ranges 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 .…”

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confidence: 99%

Review on C60S Spectra

Yunus

Nizam

2022

Ukr. J. Phys.

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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.

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MNDO computations of the 6/6 and 5/6 structures of C60S

Cited by 5 publications

References 23 publications

Theoretical Study on the Rearrangement between the Isomers of C₆₀X (X = O and S)

Theoretical Study on the Rearrangement between the Isomers of C₆₀X (X = O and S)

Bonding of Atomic Phosphorus to Polycyclic Hydrocarbons and Curved Graphitic Surfaces

Review on C60S Spectra

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MNDO computations of the 6/6 and 5/6 structures of C60S

Cited by 5 publications

References 23 publications

Theoretical Study on the Rearrangement between the Isomers of C60X (X = O and S)

Theoretical Study on the Rearrangement between the Isomers of C60X (X = O and S)

Bonding of Atomic Phosphorus to Polycyclic Hydrocarbons and Curved Graphitic Surfaces

Review on C60S Spectra

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Theoretical Study on the Rearrangement between the Isomers of C₆₀X (X = O and S)

Theoretical Study on the Rearrangement between the Isomers of C₆₀X (X = O and S)