Matrix Isolation Spectroscopy and an ab‐initio Study of the Free Radical HCCN

Dendramis, A.; Harrison, J.; Leroi, G. E.

doi:10.1002/bbpc.19780820105

Cited by 5 publications

(2 citation statements)

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“…27 The absorption centered at 1733 cm"1 and the absorption at 1171 cm'1 are assigned to HCCN in agreement with previous matrix-isolation work. 28 We feel that the more plausible explanation for the remaining absorption at 1727 cm"1 is combination band of vg (992 cm'1) + t-25 (745 cm'1) or y26 (704 cm"1) + (992 cm"1) absorptions. The absorptions at 2964, 947, 933, and 913 are unassigned.…”

Section: Resultsmentioning

confidence: 91%

Matrix-isolation study of the thermal decomposition of pyridine

et al. 1991

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Section: Resultsmentioning

confidence: 91%

Matrix-isolation study of the thermal decomposition of pyridine

et al. 1991

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“…We found in the literature numerous experimental spectroscopic studies on hydrogen cyanide, acetonitrile, and many of their anions and radicals 1–17 (and references therein). The number of the quantum chemical investigations of these species is still larger (e.g., Refs.…”

Section: Introductionmentioning

confidence: 99%

Computational and experimental studies on the IR spectra and structure of the simplest nitriles (C₁ and C₂), their anions, and radicals

Georgieva¹,

Velcheva²

2005

Int J of Quantum Chemistry

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ABSTRACT:The structure and infrared spectra of formonitrile (hydrogen cyanide) and acetonitrile, their anions, and radicals (45 species in all) have been studied by density functional theory (DFT) B3LYP 6-31ϩϩG(d,p) calculations. The results obtained have been compared with the literature and original experimental data. The zero-point vibrational energy (ZPVE)-corrected deprotonation energies of the studied (and other) nitriles correlate fairly well (R ϭ 0.94) with their pK a values, measured in dimethyl sulfoxide (DMSO). The theoretical cyano stretching frequencies C'N of the species studied have been found to correlate satisfactorily (R ϭ 0.97) with the experimental ones. The latter correlation can be used for a theoretical estimation of C'N of many nitriles, their anions, and radicals. The geometry parameters for the molecules, calculated by the same theoretical method, practically coincide with those determined experimentally in the gas state.

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Dicyanocarbene and Its Isomers: A Matrix Spectroscopic Study

2003

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Irradiation of matrix‐isolated dicyanodiazomethane (4) with 254 nm‐light leads to the dicyanocarbene 5, which, upon further photoexcitation, undergoes successive isomerizations until a photoequilibrium between the five C3N2 isomers dicyanocarbene (T‐5), cyanoisocyanocarbene (T‐6), 3‐cyano‐2H‐azirenylidene (S‐7), 3‐isocyano‐2H‐azirenylidene (S‐8), and diisocyanocarbene (S‐9) is reached. The preferential formation of a specific member of this group can be achieved by changing the wavelength of the irradiating light. The structural elucidation of the unknown compounds 6−9 is based on a comparison of their calculated and experimental IR spectra. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)

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Matrix Isolation Spectroscopy and an ab‐initio Study of the Free Radical HCCN

Cited by 5 publications

References 10 publications

Matrix-isolation study of the thermal decomposition of pyridine

Matrix-isolation study of the thermal decomposition of pyridine

Computational and experimental studies on the IR spectra and structure of the simplest nitriles (C₁ and C₂), their anions, and radicals

Dicyanocarbene and Its Isomers: A Matrix Spectroscopic Study

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Matrix Isolation Spectroscopy and an ab‐initio Study of the Free Radical HCCN

Cited by 5 publications

References 10 publications

Matrix-isolation study of the thermal decomposition of pyridine

Matrix-isolation study of the thermal decomposition of pyridine

Computational and experimental studies on the IR spectra and structure of the simplest nitriles (C1 and C2), their anions, and radicals

Dicyanocarbene and Its Isomers: A Matrix Spectroscopic Study

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Product

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Computational and experimental studies on the IR spectra and structure of the simplest nitriles (C₁ and C₂), their anions, and radicals