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Inner-shell excitation spectroscopy and fragmentation of small hydrogen-bonded clusters of formic acid after core excitations at the oxygen K edge

All Rights Reserved. Inner-shell excitation spectroscopy and fragmentation of small hydrogen-bonded clusters of formic acid after core excitations at the oxygen K edge. Tabayashi, Kiyohiko; Yamamoto, Keisuke; Takahashi, Osamu; Tamenori, Yusuke; Harries, James R.; Gejo, Tatsuo; Iseda, Mitsuhiro; Tamura, Takashi; Honma, Kenji; Suzuki, Isao H.; Nagaoka, Shin-ichi; Ibuki, Toshio (Department of Chemistry, Graduate School of Science, Hiroshima University, Higashi-Hiroshima 739-8526, Japan). Journal of Chemical Physics, 125(19), 194307/1-194307/10 (English) 2006 American Institute of Physics. CODEN: JCPSA6. ISSN: 0021-9606. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) Section cross-reference(s): 73 Inner-shell excitation spectra and fragmentation of small clusters of formic acid have been studied in the oxygen K-edge region by time-of-flight fragment mass spectroscopy. In addn. to several fragment cations smaller than the parent mol., we have identified the prodn. of HCOOH×H+ and H3O+ cations characteristic of proton transfer reactions within the clusters. Cluster-specific excitation spectra have been generated by monitoring the partial ion yields of the product cations. Resonance transitions of O1s(C=O/OH) electrons into p*CO orbital in the preedge region were found to shift in energy upon clusterization. A blueshift of the O1s(C=O) p*CO transition by ~0.2 eV and a red shift of the O1s(OH)?p*CO by ~0.6 eV were obsd., indicative of strong hydrogen-bond formation within the clusters. The results have been compared with a recent theor. calcn., which supports the conclusion that the formic-acid clusters consist of the most stable cyclic dimer and/or trimer units. Specifically labeled formic acid-d, HCOOD, was also used to examine the core-excited fragmentation mechanisms. These deuterium-labeled expts. showed that HDO+ was formed via site-specific migration of a formyl hydrogen within an individual mol., and that HD2O+ was produced via the subsequent transfer of a deuterium atom from the hydroxyl group of a nearest-neighbor mol. 925-94-0 and 64-18-6 are just another two chemicals used in this study. within a cationic cluster. Deuteron (proton) transfer from the hydroxyl site of a hydrogen-bond partner was also found to take place, producing deuteronated HCOOD×D+ (protonated HCOOH×H+) cations within the clusters. .

The IR spectra of deuterated formic acid (DCOOH and HCOOD) crystals at low temperatures

The IR spectra of deuterated formic acid (DCOOH and HCOOD) crystals at low temperatures. Zelsmann, H. R.; Marechal, Y. (Lab. Spectrom. Phys., Univ. Sci. 917-71-5 and 925-94-0 are cas registry numbers. These chemicals are also mentioned in this article. Med. Grenoble, Grenoble, Fr.). Chem. Phys., 20(3), 445-58 (English) 1977. CODEN: CMPHC2. DOCUMENT TYPE: Journal CA Section: 73 (Spectra by Absorption, Emission, Reflection, or Magnetic Resonance, and Other Optical Properties) The IR spectra of HCOOD and DCOOH crystals at 1000-3000 cm-1 were measured at 7, 77, and 125 K. A comparison was made of the moments of order 0, 1 and 2 of the .nu.O-H...O (O-H...O) and .nu.O-D...O bands. Some exptl. aspects, particularly those concerning polarization effects are discussed. .