Vibrational spectra of cyclic C6 in solid argon

Presilla‐Márquez, J. D.; Sheehy, Jeffrey A.; Mills, J. D.; Carrick, P. G.; Larson, C. W.

doi:10.1016/s0009-2614(97)00700-8

Cited by 38 publications

(44 citation statements)

References 35 publications

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“…Carbon-sulfur clusters were produced by the laser ablation of pressed pellets of graphite (99% 12 C and 1% 13 C, natural abundance) and sulfur (96% 32 S and 4% 34 S, natural abundance) mixtures using a Q-switched Nd:YAG laser (1064 and 532 nm). The products were mixed with Ar gas and trapped on a cold (12 K) CsI cryostat window and detected with a Nicolet Magna 560 FT-IR spectrometer at 0.25 cm Ϫ1 resolution.…”

Section: Methodsmentioning

confidence: 99%

Vibrational absorption spectra of C_nS (n = 2, 6) and C_nS₂ (n = 7, 9, 11, 13, 15) linear carbon–sulfur clusters

Wang

Szczepański

Cooke

et al. 2004

Int J of Quantum Chemistry

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Carbon-sulfur clusters have been generated by the laser ablation of mixed sulfur-graphite pellets and the pulsed-jet discharge of acetylene/carbon disulfide/argon or diacetylene/carbon disulfide/argon mixtures. Fourier transform infrared absorption spectroscopic measurements of cryogenic argon matrices, aided by Becke's three-parameter exchange functional and the gradient-corrected functional of Lee, Yang, and Paar (B3LYP/6-311G*) calculations of the previous paper, has led to the identification of six heretofore unknown C n S m clusters: C 6 S, C 7 S 2 , C 9 S 2 , C 11 S 2 , C 13 S 2 , and C 15 S 2 . In addition, C 2 S has also been formed and bands at 1662.6 and 857.2 cm Ϫ1 unambiguously assigned to its C-C and C-S stretching modes, respectively. Using 12 C/ 13 C isotopic substitution and density functional theory calculations, bands at 1377.9, 1368.8, 1832.4, and 1796.9 cm Ϫ1 have been assigned to the 4 , 7 , 10 , and 12 C-C stretching vibrations in linear C 6 S, C 7 S 2 , C 13 S 2 , and C 15 S 2 clusters, respectively. From intensity correlation measurements, the 2056.7, 1938.2, and 1504.5 cm Ϫ1 bands have been attributed to the C 7 S 2 ( 5 , 6 ), and C 15 S 2 ( 13 ) clusters, respectively. A "coincidence plot" has been used to ascribe several additional bands to the C 9 S 2 ( 7 , 8 ), and C 11 S 2 ( 9 ) clusters.

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Section: Methodsmentioning

confidence: 99%

Vibrational absorption spectra of C_nS (n = 2, 6) and C_nS₂ (n = 7, 9, 11, 13, 15) linear carbon–sulfur clusters

Wang

Szczepański

Cooke

et al. 2004

Int J of Quantum Chemistry

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“…Boron and carbon vapors escaped through a 0.1-cm diameter hole and condensed with argon onto a Csl substrate maintained at 10 K. Over the course of o»e-hour, a matrix of about 60^um thickness was produced. Details about preparation of matrix samples, annealing of matrices and recording spectra were described in the previous paper; 4 additional details and methods have been described in our papers 6 ' 7 on identification of cyclic and linear carbon clusters.…”

Section: H Experimental Proceduresmentioning

confidence: 99%

Vibrational spectra of linear BC3 and linear B2C2 in argon at 10 K

Presilla‐Márquez

Carrick

Larson

1999

The Journal of Chemical Physics

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The vibrational spectra of linear BC3 and linear B2C2 in an argon matrix at 10 K have been observed for the first time by Fourier transform infrared spectroscopy. Mixtures of boron and carbon powders were vaporized in a resistively heated (∼3000 K) oven. BC3 was produced during codeposition of the vapors with argon onto a CsI substrate maintained at 10 K; B2C2 was observed only after annealing the matrices. Frequencies measured at 2002.1 and 1512.5 cm−1 have been assigned to the ν1(σ) and ν2(σ) B–C stretching fundamentals of linear BC3 and a frequency measured at 955.0 cm−1 has been assigned to the ν3(σu) stretching fundamental of linear symmetric BC2B. These assignments are based on FTIR measurements of the majority of the BC3 and B2C2 isotopomer frequencies and are consistent with the results from Rittby’s collaborative ab initio study.

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“…Over the last 20 years there have been many ab initio DFT calculations of the properties of cyclic C 6 [9][10][11][12][13][14][15][16][17][18] carried out using various formalisms and with a variety of different atomic basis sets. The results of these calculations together with matrix spectra of C 6 molecules [19][20][21][22] show that there are two isomers of cyclic C 6 , one having D 3h and the other having D 6h symmetry. The ground state of C 6 is concluded to have D 3h symmetry while the D 6h configuration is associated with a transition state ∼ 0.41 eV above the ground (D 3h ) state.…”

Section: Methods Of Calculationmentioning

confidence: 97%

“…The present calculations indicate that the energy of the cyclic D 6h state is ∼ 0.53 eV lower than that of the linear C 6 isomer and imply that cyclic C 6 is a very stable molecule, but one that will exhibit high chemical activity. Cyclic C 6 has been identified in matrix spectra [19][20][21][22] and the D 3h symmetry of the ground state has been 0375-9601/$ -see front matter © 2010 Elsevier B.V. All rights reserved. doi:10.1016/j.physleta.2010.01.020 confirmed from infrared and Raman spectra.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Ab initio calculations of a new type of tubular carbon molecule based on multi-layered cyclic C6 structures

Kuzmin

Duley

2010

Physics Letters A

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Vibrational spectra of cyclic C6 in solid argon

Cited by 38 publications

References 35 publications

Vibrational absorption spectra of C_nS (n = 2, 6) and C_nS₂ (n = 7, 9, 11, 13, 15) linear carbon–sulfur clusters

Vibrational absorption spectra of C_nS (n = 2, 6) and C_nS₂ (n = 7, 9, 11, 13, 15) linear carbon–sulfur clusters

Vibrational spectra of linear BC3 and linear B2C2 in argon at 10 K

Ab initio calculations of a new type of tubular carbon molecule based on multi-layered cyclic C6 structures

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Vibrational spectra of cyclic C6 in solid argon

Cited by 38 publications

References 35 publications

Vibrational absorption spectra of CnS (n = 2, 6) and CnS2 (n = 7, 9, 11, 13, 15) linear carbon–sulfur clusters

Vibrational absorption spectra of CnS (n = 2, 6) and CnS2 (n = 7, 9, 11, 13, 15) linear carbon–sulfur clusters

Vibrational spectra of linear BC3 and linear B2C2 in argon at 10 K

Ab initio calculations of a new type of tubular carbon molecule based on multi-layered cyclic C6 structures

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Vibrational absorption spectra of C_nS (n = 2, 6) and C_nS₂ (n = 7, 9, 11, 13, 15) linear carbon–sulfur clusters

Vibrational absorption spectra of C_nS (n = 2, 6) and C_nS₂ (n = 7, 9, 11, 13, 15) linear carbon–sulfur clusters