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Features of the potential energy surface for the reaction of OH radical with acetoneElectronic supplementary information (ESI) available: Harmonic vibrational frequences and MP2 structural parameters for intermolecular complexes, reactants, transition states and reaction products. See http://www.rsc.org/suppdata/cp/b2/b210247c/

✍ Scribed by Henon, Eric; Canneaux, S??bastien; Bohr, Fr??d??ric; D??b??, S??ndor

Book ID: 121263817
Publisher: Royal Society of Chemistry
Year: 2003
Tongue: English
Weight: 449 KB
Volume: 5
Category: Article
ISSN: 1463-9076
DOI: 10.1039/B210247C

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📜 SIMILAR VOLUMES

Decarboxylation of carbonyloxy radicals:

Decarboxylation of carbonyloxy radicals: a density functional studyElectronic supplementary information (ESI) available: Tables 3?5: Harmonic vibrational frequencies ?i of the reactant and the saddle point species for RC(O)O (R?=?PhO, PhCH2 and NphO). See http://www.rsc.org/suppdata/cp/b3/b304544g/

✍ Kling, Matthias; Schmatz, Stefan 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 305 KB

Pressure and temperature dependence of t

Pressure and temperature dependence of the rate constants for the association reactions of vinoxy and 1-methylvinoxy radicals with nitric oxideElectronic supplementary information (ESI) available: Experimental conditions and results for reactions (R1) and (R2). G2 molecular properties of the key structures for CH2CHO + NO and CH2C(CH3)O + NO reaction kinetics. See http://www.rsc.org/suppdata/cp/b1/b110100e/

✍ Delbos, Eric; Devolder, Pascal; ElMaimouni, Lahcen; Fittschen, Christa; Brudnik, 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 237 KB

Theoretical studies of the unimolecular

Theoretical studies of the unimolecular and bimolecular tautomerization of cytosineElectronic supplementary information (ESI) available: tables of MP2(full)/6-31G* optimized geometries, rotational constants, and scaled vibrational frequencies for isolated monomers of the six low-energy tautomers of cytosine and corresponding transition states for unimolecular tautomerization; B3LYP/6-31G* optimized geometries, rotational constants, and scaled vibrational frequencies for six cytosine dimers and corresponding transition states for bimolecular tautomerization. See http://www.rsc.org/suppdata/cp/b3/b315089e/

✍ Yang, Zhibo; Rodgers, M. T. 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 502 KB

Vibrational spectrum and molecular struc

Vibrational spectrum and molecular structure of triphenylamine monomer: A combined matrix-isolation FTIR and theoretical studyElectronic supplementary information (ESI) available: Fig. S1 provides atom numbering and Table S1 optimized geometry parameters and rotational constants for the TPA molecule. Table S2 provides a list of calculated frequencies and descriptions for fully symmetrical (A1) vibrations in the TPA monomer. Figs. S2?S4 present changes in the TPA molecule geometry during potential energy scans with different symmetry restrictions.See http://www.rsc.org/suppdata/cp/b3/b306489a/

✍ Reva, Igor; Lapinski, Leszek; Chattopadhyay, Nitin; Fausto, Rui 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 155 KB

Photochemical studies as a function of s

Photochemical studies as a function of solvent viscosity. A new photochemical pathway in the reaction of (η5-C5H4Me)2Mo2(CO)6 with CCl4Electronic supplementary information (ESI) available: plots of quantum yields vs. viscosity for the photolysis of Cp′2Mo2(CO)6 in hexane–squalane, hexane–paraffin oil, THF–polyglyme, and ethanol–propylene glycol; table of quantum yields showing dependence on [CCl4]; table of values of fitting parameters in eqn. (3). See http://www.rsc.org/suppdata/pp/b2/b202112a/

✍ Braden, Dale A.; Parrack, Eileen E.; Tyler, David R. 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 109 KB

Oxygenate, oxyalkyl and alkoxycarbonyl t

Oxygenate, oxyalkyl and alkoxycarbonyl thermochemistry and rates for hydrogen abstraction from oxygenatesElectronic supplementary information (ESI) available: Supplementary Table A: The MP2/6-31G(d?) optimized Cartesian coordinates (in ?), the unscaled harmonic vibrational frequencies (in cm?1) and rotational CONSTS (in GHz) at the HF/6-31G(d?) level of the transition structures involved in the abstraction by H atom from the methoxy, primary and secondary alkoxy, carbonyl and hydroperoxy hydrogens. Supplementary Table B: The MP2/6-31G(d?) optimized Cartesian coordinates (in ?), the unscaled harmonic vibrational frequencies (in cm?1) and rotational constants (in GHz) at the HF/6-31G(d?) level of the transition structures involved in the abstraction by CH3 group from the methoxy, primary and secondary alkoxy, carbonyl and hydroperoxy hydrogens. Supplementary Table C: Number of minima on the one-dimensional rotational potential energy surface and the relative energies (in kcal mol?1) of minima together with the total barrier height (in kcal mol?1) for rotation around the specified bond at the HF/6-31G(d?) level. See http://www.rsc.org/suppdata/cp/b3/b307050f/

✍ Sumathi, R.; Green, Jr., William H. 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 345 KB