Reference

Ab initio theoretical research on perfluorochemicals as oxygen carriers

Ab initio theoretical research on perfluorochemicals as oxygen carriers. Oikawa, Setsuko; Tsuda, Minoru; Nagayama, Kiyoshi (Lab. Phys. Chem., Pharm. Sci., Chiba Univ., Chiba 260, Japan). Theor. Chim. Acta, 64(5), 403-13 (English) 1984. CODEN: TCHAAM. ISSN: 0040-5744. DOCUMENT TYPE: Journal CA Section: 63 (Pharmaceuticals) Section cross-reference(s): 1, 22 The nature of interaction forces between a perfluoro compd., used as a blood substitute and O was investigated. The structure of the complex formed between CF4 [75-73-0] (model compd.) and O, CO2 or N was also examd. by using mol. calcns. (STO-3 G). The stabilization energies of CF4 on the one hand and O or N on the other hand, after the basis set superposition error correction, have the same basis set dependence as the cor. stabilization energies of O or N themselves. The stabilization energy appears to originate from electron correction and also nuclear motions. The energy should be calcd. by the CI method for electron correlation origin. For the nuclear motion origin, and exact calcn. must be carried out beyond the adiabatic approxn. The main contribution to the interaction is probably from dispersion forces. 7782-44-7 and 7727-37-9 which are cas registry numbers of substances are two of reagents here. Trial CI calcns. were carried out on the interaction N-N and O-O by using the STO-3G basis set. The stabilization energies did not improve. Possible structures of complexes are discussed. .

Photodecomposition of fluorocarbons in the air

Photodecomposition of fluorocarbons in the air. Kagiya, Tsutomu; Takemoto, Katsuo; Kawazoe, Wataru (Fac. Eng., Kyoto Univ., Kyoto, Japan). Nippon Kagaku Kaishi, (6), 935-40 (Japanese) 1976. CODEN: NKAKB8. DOCUMENT TYPE: Journal CA Section: 59 (Air Pollution and Industrial Hygiene) Section cross-reference(s): 23, 74 Air contg. a fluorocarbon (1000 ppm), e.g., CHClF2 [75-45-6], CClF3 [75-72-9], CCl2Fe2 [75-71-8] C2H4F2 [75-37-6], CBrClF2 [353-59-3], CBrF3 [75-63-8], C2H2F2 [75-38-7], C2ClF3 [79-38-9] and C2F4 [116-14-3], was irradiated by a Hg lamp at room temp. With CCl2F2 and C2ClF3 the photodecompn. in the presence of O was faster than that in the absence of O. Both CO and CO2 were obsd. in the irradiated gas. The initial degree of decompn. of fluorocarbons, chlorofluorocarbons, unsatd. fluorocarbons, and unsatd. chlorofluorocarbons increased with the decrease wavelength, and that of bromofluorocarbons with the increase in wavelength. The initial degree of decompn. 75-71-8 and 116-14-3 which are cas registry numbers are also used here. of C2ClF3 with UV irradn. by a high-pressure Hg lamp (100 W) was .apprx.1000 times that of CCl2F2 and .apprx.50 times that of CBrClF2. The photooxidative decompn. of C2ClF3 also took place by sunlight irradn., 60% disappearing under outdoor exposure within 3 days. In the case of CCl2F2, the reaction did not occur under outdoor exposure during 1 week. The reaction of C2ClF3 was accelerated by both Cl and O3, while those of CCl2F2 and CBrClF2 were not. On the other hand, CF4 [75-73-0] and C2H4F2 scarcely affected the decompn. of O3, while CBrClF2 and C2ClF3 remarkably accelerated that. In the case of CCl2F2, the initial degree of decompn. of O3 increased proportionally with the increase in the initial concn. of CCl2F2 (log[CCl2F2]). .