High-resolution FTIR study and rotational analyses of the ν1-ν5 bands of ethynyl isocyanide: HCCNC and DCCNC

Bürger, H.; Sommer, S.; Lentz, Dieter; Preugschat, Dagmar

doi:10.1016/0022-2852(92)90237-i

Cited by 23 publications

(20 citation statements)

References 20 publications

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“…The description of the synthesis of HCCNC and the experimental details for millimeter-wave and infrared spectra are given in (1,4,5). The conditions for the new millimeter-wave measurements are the same as for the earlier measurements (4).…”

Section: Experimental Spectramentioning

confidence: 99%

“…5 is expanded in Fig. 7 to illustrate on one hand the strong rotational and vibrational l-type resonances between the l-substates of 5 The lowest energy part of these polyads is illustrated in Fig. 8.…”

Section: The Polyadmentioning

confidence: 99%

“…The diagonal rovibrational energies are given by [4] H v 0 ϭ H 0 [5] and l ϭ t l t . [6] The main rotational l-type resonance terms are given by ͗l t ͉H͉l t Ϯ 2͘ ϭ [8] where ␦ st is the Kronecker symbol and…”

Section: Rovibrational Energy Matrixmentioning

confidence: 99%

“…Fourier transform infrared spectra have been recorded between 350 and 5000 cm Ϫ1 (5). Both millimeter-wave and infrared spectra remained partly unexploited and unexplained because numerous l-type and anharmonic resonances heavily perturb the rotational levels of most vibrational states above 600 cm Ϫ1 .…”

Section: Introductionmentioning

confidence: 99%

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Global Rovibrational Analysis of HCCNC Based on Infrared and Millimeter-Wave Spectra

Vigouroux

Fayt

Guarnieri

et al. 2000

Journal of Molecular Spectroscopy

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Section: Experimental Spectramentioning

confidence: 99%

Section: The Polyadmentioning

confidence: 99%

Section: Rovibrational Energy Matrixmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Global Rovibrational Analysis of HCCNC Based on Infrared and Millimeter-Wave Spectra

Vigouroux

Fayt

Guarnieri

et al. 2000

Journal of Molecular Spectroscopy

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“…10 Isocyanoacetylene (HCCNC) was initially synthesized in laboratory, 11 which has been investigated by millimeter-wave spectroscopy 12 in the ground state and some excited vibrational states 13 and later detected in the interstellar cloud TMC-1 14 and in IRCϩ10216. 15 The imine isomer, HNCCC, was detected as the third HC 3 N form in interstellar gas clouds 16,17 and in the laboratory.…”

Section: Introductionmentioning

confidence: 99%

Monosilicon‐substituted cyanoacetylene: A computational study

Yang¹,

Ye²,

Wang³

et al. 2006

J Comput Chem

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A detailed theoretical investigation of the [H,Si,C(2),N] potential energy surfaces including 28 minimum isomers and 65 interconversion transition states is reported at the Gaussian-3//B3LYP/6-31G(d) level. Generally, the triplet species lie energetically higher than the singlet ones. The former three low-lying isomers are linear HCCNSi 1 (0.00 kcal/mol), branched SiC(H)CN 12 (7.09 kcal/mol), and bent HNCCSi 7 (14.22 kcal/mol), which are separated by rather high barriers from each other and are kinetically very stable with the least conversion barriers of 32.6-70.5 kcal/mol. Two energetically high-lying isomers HCNCSi 3 (42.99 kcal/mol) and SiC(H)NC 13 (36.05 kcal/mol) are also kinetically stable with a barrier of 49.19 and 21.42 kcal/mol, respectively. Additionally, five high-lying isomers, that is, three chainlike isomers, HCCSiN 2 (55.17), HCSiNC 6 (47.80), HSiNCC 11 (78.83), and one three-membered ring isomer HN-cSiCC 19 (51.21), and one four-membered ring isomer cSiCN(H)C 27 (50.6 kcal/mol), are predicted to each have lower conversion barriers of 12-18 kcal/mol and can be considered as meta-stable species. All of the predicted 10 isomers could exist as stable or meta-stable intermediates under suitable conditions. Finally, the structural and bonding analysis indicate that the [H,Si,C(2),N] molecule contains various properties that are of chemical interest (e.g., silylene, SiC triple bonding, and conjugate SiN triple bonding and CC triple bonding, charge-transfer specie, planar aromatic specie, cumulate double bonding). This is the first detailed theoretical study on the potential energy surfaces of the series of hydrogenated Si,C,C,N-containing molecules. The knowledge of the present monohydrogenated SiC(2)N isomerism could provide useful information for more highly hydrogenated or larger Si,C(2),N-containing species.

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Syntheses and1H-,13C- and15N-NMR Spectra of Ethynyl Isocyanide, H−C≡C−N≡C, D−C≡C−N≡C and Prop-1-ynyl Isocyanide, H3C−C≡C−N≡C, D3C−C≡C−N≡C: High Resolution Infrared Spectrum of Prop-1-ynyl Isocyanide

et al. 2000

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Ethynyl isocyanide, H-C triple bond C-N triple bond C (1a), deuteroethynyl isocyanide, D-C triple bond C-N triple bond C (1b), prop-1-ynyl isocyanide, H3C-C triple bond C-N triple bond C (1c), and trideuteroprop-1-ynyl isocyanide, D3C-C triple bond C-N triple bond C (1d) are synthesized by flash vacuum pyrolysis of suitable organometallic precursor molecules (CO)5Cr(CN-CCl triple bond CClH) (5a), (CO)5Cr(CN-CCI=CClD) (5b), (CO)5Cr(CN-CCl=CCl-CH3) (5c) and (CO)5Cr(CN-CCI=CCl-CD3) (5d), respectively. Compounds 5a-d are formed in two steps by radical alkylation of tetraethyl-ammonium pentacarbonyl(cyano)chromate, NEt4[Cr(CO)5(CN)] (2) by 1,1,2,2,-tetrachloroethane (3a), 1,1,2,2-tetrachloro-1,2-dideuteroethane (3b), 1,1,2,2,-tetrachloropropane (3c), and 1,1,2,2-tetrachloro- 1,3,3,3-tetradeutero-propane (3d) yielding [(CO)5Cr(CN-CCl2-CCl2-H)] (4a), [(CO)5Cr(CN-CCl2-CCl2D)] (4b), [(CO)5Cr(CN-CCl2-CCl2-CH3)] (4c), and [(CO)5Cr(CN-CCl2-CCl2-CD3)] (4d). Dehalogenation of 4a-d using zinc in diethylether/acetic acid gives 5a-d, respectively. A multinuclear NMR study revealed the 1H-, 13C- and 15N-NMR data of 1a and 1c. Molecular spectroscopic data of 1c were determined by high resolution infrared spectroscopy. The by-products of the pyrolysis are the E and Z isomers of the halogenated ethenyl isocyanides H(Cl)C=CCl-NC (6a) and H3C(Cl)C=CCl-NC (6c) which have been characterized by IR, MS and NMR spectroscopy.

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High-resolution FTIR study and rotational analyses of the ν1-ν5 bands of ethynyl isocyanide: HCCNC and DCCNC

Cited by 23 publications

References 20 publications

Global Rovibrational Analysis of HCCNC Based on Infrared and Millimeter-Wave Spectra

Global Rovibrational Analysis of HCCNC Based on Infrared and Millimeter-Wave Spectra

Monosilicon‐substituted cyanoacetylene: A computational study

Syntheses and1H-,13C- and15N-NMR Spectra of Ethynyl Isocyanide, H−C≡C−N≡C, D−C≡C−N≡C and Prop-1-ynyl Isocyanide, H3C−C≡C−N≡C, D3C−C≡C−N≡C: High Resolution Infrared Spectrum of Prop-1-ynyl Isocyanide

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