Laboratory Detection of Five New Linear Silicon Carbides: SiC3, SiC5, SiC6, SiC7, and SiC8

McCarthy, Michael; Apponi, A. J.; Gottlieb, C. A.; Thaddeus, P.

doi:10.1086/309177

Cited by 63 publications

(39 citation statements)

References 23 publications

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“…At the CASSCF/cc-pVTZ level of theory and using the formula developed in Lefebvre et al (2004), the spin-spin λ constant of C 3 Si, originating from two Σ states interaction, is -0.605 cm -1 for l-SiCCC and 0.08 cm -1 for l-CSiCC. Our computed value for l-SiCCC accords with the one deduced by McCarthy et al (2000) from the analysis of their muw spectra. The computed value for l-CSiCC X 3 Σ -is of the same order of magnitude as for l-C 4 , however, λ(l-SiCCC X 3 Σ -) is distinctly larger than λ(l-…”

Section: Electronic Transitions and Spin-spin Calculationssupporting

confidence: 88%

“…This can be rationalized by the better description of the Si atom by the more diffuse functions of the larger basis sets because of its large polarizability. For the rotational B e constant, our computed values with CASSCF/cc-pVTZ (B e = 2736.88 MHz) and CASSCF/ccpVTZ (B e = 2753.16 MHz), compare quite well with the B e value of 2747.7085 MHz deduced from the muw spectrum of l-SiCCC by McCarthy et al (McCarthy et al 2000). Finally, the CASSCF calculated harmonic wavenumbers for l-SiCCC are in the ranges 2005-2070 cm -1 for ω 1 (CCC stretching), 1357-1366 for ω 2 (SiC stretching), 611-639 cm -1 for ω 3 (CCC stretching), 443-463 cm -1 for ω 4 (trans bending), and 166-175 cm -1 for ω 5 (cis bending), depending on the basis set used for these computations.…”

Section: Molecular Structures Of Linear C 3 Si Speciessupporting

confidence: 75%

“…l-SiCCC and l-CSiCC), are found. l-SiCCC has been already identified by ab initio computations (Alberts et al 1990;Gomei et al 1997;Rintelman et al 2001;Sattelmeyer et al 2002;Botschwina 2003;Kurashige et al 2004;Rintelman et al 2006) and by muw (McCarthy et al 2000). As is evident, l-SiCCC represents a minimum energy geometry.…”

Section: Molecular Structures Of Linear C 3 Si Speciesmentioning

confidence: 82%

“…The less stable rhomboidal structure has been experimentally detected but not in astrophysical sources . Few chains with n < 8 are well known (McCarthy et al 2000), for instance, the linear form of SiC 4 , which was accidentally observed in IRC+10216 (Ohishi et al 1989). Readers are referred Article published by EDP Sciences to the recent review by McCarthy, Gottlieb, and Thaddeus for more details (2003).…”

Section: Introductionmentioning

confidence: 99%

“…When examining the literature, little attention has been paid to the spectroscopy of the linear isomer, in spite of its being isovalent to l-C 4, a radical of significant astrophysical importance and abundance in interstellar medium (Massó et al 2006;Senent et al 2007;Goicoechea et al 2004). Moreover, recent laboratory measurements allowed estimating quite a large dipole moment (of 4.8 debye) for l-SiCCC, which makes it suitable for radioastronomy (McCarthy et al 2000).…”

Section: Introductionmentioning

confidence: 99%

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Ab initio characterization of linear C₃Si isomers

Inostroza¹,

Hochlaf²,

Senent³

et al. 2008

A&A

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Aims. This paper presents an ab initio characterization of linear isomers of C 3 Si, which are suitable species for astrophysical detection in carbon-rich sources. Methods. By the help of multiconfigurational calculations, two linear minima are characterized, namely l-SiCCC and l-CSiCC, whose relative energy is 3.3 eV, and their electronic ground states have X 3 Σ − symmetry, and their electronic spectra present a high density of electronic states at low energy. Anharmonic spectroscopic parameters are predicted for both isomers and for different isotopomers using second order perturbation theory and force fields derived form 6D-potential energy surfaces. Results. The fundamental frequencies of the IR active bendings are predicted to lie around 434 cm -1 and 169 cm -1 for l-SiCCC. The rotational constants (B e ) are computed to be 2753.16 MHz for l-SiCCC and 3205.37 MHz for l-CSiCC. For l-SiCCC, a relatively large spin-spin constant (λ = −0.605 cm -1 ) arises from the interaction between the ground X 3 Σ − and the lowest 1 Σ + excited state, located at 0.46 eV, resulting in complex vibrational IR-band shapes, at least, when the low-frequency bendings are excited.

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Section: Electronic Transitions and Spin-spin Calculationssupporting

confidence: 88%

Section: Molecular Structures Of Linear C 3 Si Speciessupporting

confidence: 75%

Section: Molecular Structures Of Linear C 3 Si Speciesmentioning

confidence: 82%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Ab initio characterization of linear C₃Si isomers

Inostroza¹,

Hochlaf²,

Senent³

et al. 2008

A&A

View full text Add to dashboard Cite

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Insights Into the Gas‐Phase Structure and Internal Dynamics of Diphenylsilane: A Broadband Rotational Spectroscopy Study

Batra,

Schnell

2024

ChemPhysChem

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The rotational spectrum of diphenylsilane was investigated using chirped‐pulse Fourier transform microwave spectroscopy in the frequency range of 2‐8 GHz. The lowest energy structure of diphenylsilane has C2 point group symmetry with the C2 symmetry axis coinciding with the binertial axis of the molecule. Through the assignment of the main isotopologue as well as singly substituted heavy‐atom isotopologues, including 13C, 29Si, and 30Si, we were able to obtain a comprehensive gas‐phase structure of diphenylsilane. The structure of diphenylsilane was compared with its oxygen analogue, diphenylether, including a discussion of the barrier height to the large‐amplitude motion of the phenyl rings. Furthermore, the structural comparison was extended to include a range of C‐Si bond lengths and bond angles from other organosilicon molecules where the silicon atom is bonded to aliphatic and/or aromatic moieties.

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Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C₃S and SC₇S

Dudek

Salomon

Fanghänel

et al. 2017

Int J of Quantum Chemistry

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In the course of a 5 μm high‐resolution infrared study of laser ablation products from carbon–sulfur targets, the ν1 vibrational mode region of linear C3S has been studied continuously from 2046 to 2065 cm−1. Besides the prominent vibrational fundamental, the region was found to feature the ν1+ν5−ν5, ν1+ν4−ν4, and even ν1+ν3−ν3 hot bands, the latter two of which were observed for the first time. Owing to the high signal‐to‐noise ratio obtained, the ν1 mode of C334S could also be observed in natural abundance for the first time at high spectral resolution in the infrared. At 2061 cm−1, hidden inside the R−branch of the C3S ν1 fundamental mode, a weak new band is observed which exhibits very tight line spacing and stems from a heavy both carbon and sulfur containing carrier. On the basis of high‐level quantum‐chemical calculations of selected carbon–sulfur chains and other carbon‐rich cumulenes, this feature is attributed to the ν5 vibrational fundamental of linear SC7S, which stands for the first gas‐phase spectroscopic detection of this long cumulenic chain.

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Laboratory Detection of Five New Linear Silicon Carbides: SiC₃, SiC₅, SiC₆, SiC₇, and SiC₈

Cited by 63 publications

References 23 publications

Ab initio characterization of linear C₃Si isomers

Ab initio characterization of linear C₃Si isomers

Insights Into the Gas‐Phase Structure and Internal Dynamics of Diphenylsilane: A Broadband Rotational Spectroscopy Study

Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C₃S and SC₇S

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Laboratory Detection of Five New Linear Silicon Carbides: SiC3, SiC5, SiC6, SiC7, and SiC8

Cited by 63 publications

References 23 publications

Ab initio characterization of linear C3Si isomers

Ab initio characterization of linear C3Si isomers

Insights Into the Gas‐Phase Structure and Internal Dynamics of Diphenylsilane: A Broadband Rotational Spectroscopy Study

Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C3S and SC7S

Contact Info

Product

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Laboratory Detection of Five New Linear Silicon Carbides: SiC₃, SiC₅, SiC₆, SiC₇, and SiC₈

Ab initio characterization of linear C₃Si isomers

Ab initio characterization of linear C₃Si isomers

Carbon–sulfur chains: A high‐resolution infrared and quantum‐chemical study of C₃S and SC₇S