✦ LIBER ✦

A Gaussian-2 ab initio study of isomeric CH3O2 and CH3O2+

✍ Scribed by Yu-San Cheung; Wai-Kee Li

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 570 KB
Volume: 223
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00460-9

No coin nor oath required. For personal study only.

✦ Synopsis

By means of a geometry optimization at the MP2/6-3 lG(d) level, the CH302 radicals have been found to exist in five isomeric forms. In order of decreasing stabilities, they are: HO-CH-OH ( ) > 0-CH,-OH (2) > CH&-0 (3) > CH2-O-OH (4) > CHI OH-O (5). On the other hand, there are six CHpO$ isomers: HO-CH-OH+ (l+ ) > CH2-O-OH+ (4+) > cyclioo-CH2-OH+ (2+) > CHs-O-O+ (3+ ) > CH,-OH-O+ (5+ ) > cyclioHO-CH-OH+ (6+). The Gaussian-2 predictions for the heats of formation at 298 K are in agreement with available experimental values.

📜 SIMILAR VOLUMES

Kinetic flash spectroscopic study of the

Kinetic flash spectroscopic study of the CH3O2CH3O2 and CH3O2SO2 reactions

✍ Charles S. Kan; Robert D. McQuigg; Michael R. Whitbeck; Jack G. Calvert 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 676 KB

Methylperoxy radicals were generated by the flash photolysis of azomethane-oxygen mixtures. The observed broadband spectrum of the CH302 radical is similar, but not identical to those reported previously. The CH:302 decay followed second-order kinetics a t high CH:jOz concentrations with k4, = (2.5

Ab initio molecular orbital studies of C

Ab initio molecular orbital studies of CH2O2+2 isomers

✍ Wolfram Koch; Helmut Schwarz 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 288 KB

Crystal Structures of CH2 = CHCH2OC(O)CH

Crystal Structures of CH2 = CHCH2OC(O)CH2CH2SnCl3.OPPh3 and BuOC(O)CH(CH3)CH2SnCl3.OPPh3

✍ Marcel Gielen; Huade Pan; Edward R. T. Tiekink 📂 Article 📅 2010 🏛 Wiley (John Wiley & Sons) ⚖ 344 KB 👁 1 views

Ab initio molecular orbital study on str

Ab initio molecular orbital study on structures and energetics of CH3O−(H2O)n and CH3S−(H2O)n in gas phase

✍ Masao Masamura; Shigeru Ikuta 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 181 KB 👁 2 views

than the C-O bond length of CH O in the gas phase by 0.044 A at the 3 MP2raug-cc-pVDZ level of theory. The structure of the CH S y moiety in

Ab initio and DFT Study of the Structura

Ab initio and DFT Study of the Structural Properties and Thermochemistry of CH3S(O)2OONO2 Atmospheric Molecule and CH3S(O)2OO· Radical

✍ Mao-Fa GE; Lin DU; Yan-Ping MA; Sheng-Gui HE 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 106 KB 👁 1 views

Atmospheric chemistry of acetone: Kineti

Atmospheric chemistry of acetone: Kinetic study of the CH3C(O)CH2O2+NO/NO2 reactions and decomposition of CH3C(O)CH2O2NO2

✍ Jens Sehested; Lene K. Christensen; Ole J. Nielsen; Merete Bilde; Timothy J. Wal 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 290 KB 👁 2 views

Pulse radiolysis was used to study the kinetics of the reactions of CH 3 C(O)CH 2 O 2 radicals with NO and NO 2 at By monitoring the rate of formation and decay of NO 2 295 K. using its absorption at the rate constants 400 and 450 nm k(CH C(O)CH O ϩ NO) ϭ (8 Ϯ 3 2 2 and were de-Ϫ12 Ϫ12 3 Ϫ1 Ϫ1 2) ϫ