High resolution infrared spectrum of HCNO: Analysis of the bands at 3300 cm−1

Winnewisser, Brenda P.

doi:10.1016/0022-2852(71)90018-x

Cited by 23 publications

(2 citation statements)

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“…The structure and properties of HCNO such as vibrational frequencies, ionization energy, heat of formation, and so on have long been reported based on both experimental and theoretical methods. [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28] The geometry of the HCNO has been determined by Beck et al [11][12][13] from the IR spectrum when they isolated HCNO for the first time in the pure state. Their results show that this acid has three bonds including H─C, C─N, and N─O in the molecule supporting the formyl nitrile oxide structure, HCNO, rather than the oxime structure, CNOH, 28 as proposed before.…”

Section: Introductionmentioning

confidence: 99%

Prediction of the product channels in the reaction of the methyl radical with fulminic acid

Nguyễn

Nguyen

2020

Int J of Chemical Kinetics

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The reaction of CH 3 + HCNO was theoretically studied by both density functional theory and molecular orbital calculations and analyzed by quantum statistical methods. The potential energy surface was constructed at the UCCSD(T)//B3LYP/6-311++G(3df,2p) + ZPE level. Four entrance channels are opened relating to the interaction of the CH 3 radical with each of the four atoms of the HCNO molecule, giving rise to 18 different product sets. The predicted geometries and heats of reaction are in good agreement with available experimental data. The major pathways involve addition of CH 3 to the C atom of HCNO with a small energy barrier of ∼4 kcal/mol forming both Z and E-HC(CH 3)NO (IS1/IS1b) intermediates lying 45 or 44 kcal/mol, respectively, below the reactants. The nascent intermediates can collisionally be deactivated and subsequently decomposed into H + CH 3 CNO or isomerized prior to decomposition giving other products. Kinetics calculations covering the temperature range of 400-2500 K, under pressures of 7.6 × 10-1 to 7.6 × 10 5 Torr for N 2 , He, and Ar as the third bodies show that at 760 Torr N 2 , the adducts including both IS1 and IS1b are the major products at temperature below 600 K, whereas H + CH 3 CNO and CNO + CH 4 are the major products at T ≥ 1500 K. The total high-pressure rate coefficient can well be expressed by the following three-parameter equation: k(T) = 7.75 × 10-16 T 1.69 exp (−1480 K/T) cm 3 molecule-1 s-1 .

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Section: Introductionmentioning

confidence: 99%

Prediction of the product channels in the reaction of the methyl radical with fulminic acid

Nguyễn

Nguyen

2020

Int J of Chemical Kinetics

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“…FTIR (the building up a spatial interferogram when a broad band frequency signal being transmitted through a sample, is scanned by translating the reference arm mirror of the interferometer through a path length that determines the spectral resolution; a Fourier transform reveals the spectrum of the transmitted signal) was later to become a major research tool for the Winnewissers. Three papers resulted from this apprenticeship using Rao's large grating spectrometers, not surprisingly about rotationally resolved mid-IR bands of HSSH and HCNO [22]- [24] Meanwhile Manfred, and Brenda upon her return, continued work on HCNO. This short "six weeks project to get the structure of HCNO", back in Karlsruhe, became the seed of a career-long program, when its rapidly apparent spectral anomalies turned out to be due to quasi-linearity, a concept not yet fully formulated at the time.…”

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Terahertz Pioneers: Manfred Winnewisser and Brenda Pruden Winnewisser: "Equating Hamiltonians to nature"

Siegel

2013

IEEE Trans. THz Sci. Technol.

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M ANFRED WINNEWISSER grew up under extremely difficult circumstances as he struggled through personal loss and the deep deprivations of post-World War II Germany. Manfred's father Georg, a Ph.D. economist who spent time as a post-doctoral fellow at Columbia University, New York, USA, then as an accountant and financial consultant, found a major client in depression-laden pre-war Germany, in a mineral water bottling company. He rented a house as a summer home for his family at a farm in Bad Peterstal-Griesbach, in the Black Forest in 1936, but left as an army draftee in 1939. His family soon moved there permanently from Karlsruhe to escape the bombings. He returned only once, on a brief two-week leave, before being mortally wounded on the Russian front in 1942. On that, his last visit with them in Bad Peterstal, Georg gave young Manfred a briefcase and instructions to take care of its contents, while he swam in the local pool. As one of the last encounters with his father, Manfred remembers with horror, accidently falling backward into the pool, briefcase and all. At age 8, Manfred became the oldest male in this family with three children, trying to learn as much as he could from the old farmer he called "Opa"-grandfather figure-about cows and tree farming, while keeping an eye on his five year old twin brother and sister, Gisbert and Ingrid.Following the war in 1946, the Winnewissers 1 were forced to abandon their Peterstal refuge in the French Occupational Zone, and were relocated to the American Occupational Zone in the ravaged city of Karlsruhe. Living hand-to-mouth in a half-ruined apartment, the family managed to survive through what was to be an extremely rough next six years. Manfred's ebullient personality and outlook on life seemed to transcend the Manuscript

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Networks of anharmonic resonance systems in the rovibrational overtone spectra of the quasilinear molecule HCNO

Albert

Winnewisser

1996

Ber Bunsenges Phys Chem

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The infrared spectrum of fulminic acid, HCNO, has been measured in the range 700‐7000 cm−1 with a Bruker IFS 120 HR interferometer. More than 130 new vibrational levels have been identified. Power series coefficients of these levels are given. Each vibrational level with its rotational levels is locally or globally perturbed. It was possible to classify most of the interactions into a grand network of Coriolis‐ and/or Fermi‐type resonance systems by using the previously known basic resonance systems 00010/00002 and 00100/00004. In addition, a new basic resonance for HCNO could be identified in the system 00015/01000/00103. As a consequence of the many interactions many so called “resonance‐enhanced” rovibrational subbands have been assigned. The identification and partial analysis of the resonance systems have been carried out, first with the help of different presentations of reduced term values and second by determining the J‐value separation between e and f crossing points. In this paper, the resonance systems 01100/01004/00203/00115 and 00014/00110/00102, which are combinations of the above mentioned basic resonance systems, will be discussed. Some further resonance systems that can be deduced from these are discussed in detail, too.

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High resolution infrared spectrum of HCNO: Analysis of the bands at 3300 cm−1

Cited by 23 publications

References 7 publications

Prediction of the product channels in the reaction of the methyl radical with fulminic acid

Prediction of the product channels in the reaction of the methyl radical with fulminic acid

Terahertz Pioneers: Manfred Winnewisser and Brenda Pruden Winnewisser: "Equating Hamiltonians to nature"

Networks of anharmonic resonance systems in the rovibrational overtone spectra of the quasilinear molecule HCNO

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