Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP* density functionalElectronic supplementary information (ESI) available: Optimised geometries, bonding energies, final gradients, spin expectation values, and imaginary frequencies for transition states. See http://www.rsc.org/suppdata/cp/b4/b402188f/

Heiko Jacobsen; Luigi Cavallo

doi:10.1039/b402188f

Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP* density functionalElectronic supplementary information (ESI) available: Optimised geometries, bonding energies, final gradients, spin expectation values, and imaginary frequencies for transition states. See http://www.rsc.org/suppdata/cp/b4/b402188f/

Physical Chemistry Chemical Physics ◽

10.1039/b402188f ◽

2004 ◽

Vol 6 (13) ◽

pp. 3747 ◽

Cited By ~ 13

Author(s):

Heiko Jacobsen ◽

Luigi Cavallo

Keyword(s):

Transition States ◽

Supplementary Information ◽

Expectation Values ◽

Epoxidation Of Alkenes

DFT study on the cycloaddition reactions of [c]-annelated carbo- and heterocyclic five-membered dienes with ethyleneElectronic supplementary information (ESI) available: figures and tables of the principal geometric parameters of all the dienes, transition states and products obtained at the B3LYP/6-31G* level and the Cartesian coordinates of all the optimized structures considered in this study. See http://www.rsc.org/suppdata/p2/b2/b205663a/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b205663a ◽

2002 ◽

pp. 1902-1908 ◽

Cited By ~ 12

Author(s):

Tandapani C. Dinadayalane ◽

G. Narahari Sastry

Keyword(s):

Transition States ◽

Geometric Parameters ◽

Dft Study ◽

Supplementary Information ◽

Cycloaddition Reactions ◽

Cartesian Coordinates

Theoretical investigation on the geometries of DOTA and DOTA-like complexes and on the transition states of their conformational equilibriaElectronic supplementary information (ESI) available: Tables S1–S3, extended versions of Tables 1–3, and Table S4, comparison of structural features. See http://www.rsc.org/suppdata/nj/b1/b106168m/

New Journal of Chemistry ◽

10.1039/b106168m ◽

2002 ◽

Vol 26 (1) ◽

pp. 136-144 ◽

Cited By ~ 12

Author(s):

Massimo Di Vaira ◽

Piero Stoppioni

Keyword(s):

Theoretical Investigation ◽

Transition States ◽

Structural Features ◽

Supplementary Information

Theoretical study of the reaction mechanism of the uncatalyzed epoxidation of alkenes by iodosylbenzeneElectronic supplementary information (ESI) available: B3LYP optimized geometries (Cartesian coordinates) and total energies for compounds 1 to 9. See http://www.rsc.org/suppdata/nj/b2/b203861g/

New Journal of Chemistry ◽

10.1039/b203861g ◽

2003 ◽

Vol 27 (5) ◽

pp. 811-817 ◽

Cited By ~ 13

Author(s):

Guada Barea ◽

Feliu Maseras ◽

Agustí Lledós

Keyword(s):

Reaction Mechanism ◽

Theoretical Study ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Total Energies ◽

Epoxidation Of Alkenes ◽

Optimized Geometries

Theoretical study of hydrogen abstraction from dimethyl ether and methyl tert-butyl ether by hydroxyl radicalElectronic supplementary information (ESI) available: optimized structural parameters, energies, zero point energies and dipole moments for reactants, products, and transition states (Tables S1–8). See http://www.rsc.org/suppdata/cp/b1/b109970c/

Physical Chemistry Chemical Physics ◽

10.1039/b109970c ◽

2002 ◽

Vol 4 (10) ◽

pp. 1797-1806 ◽

Cited By ~ 18

Author(s):

F. Atadinç ◽

C. Selçuki ◽

L. Sari ◽

V. Aviyente

Keyword(s):

Dimethyl Ether ◽

Theoretical Study ◽

Dipole Moments ◽

Structural Parameters ◽

Hydrogen Abstraction ◽

Transition States ◽

Zero Point ◽

Supplementary Information ◽

Methyl Tert Butyl Ether ◽

Butyl Ether

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/

Physical Chemistry Chemical Physics ◽

10.1039/b315089e ◽

2004 ◽

Vol 6 (10) ◽

pp. 2749 ◽

Cited By ~ 56

Author(s):

Zhibo Yang ◽

M. T. Rodgers

Keyword(s):

Transition States ◽

Vibrational Frequencies ◽

Low Energy ◽

Supplementary Information ◽

Theoretical Studies ◽

Rotational Constants ◽

Optimized Geometries

Synthesis of chiral oxazolidin-2-ones from N-alkoxycarbonyl amino epoxides: a computational studyElectronic supplementary information (ESI) available: structures of localized transition states. See http://www.rsc.org/suppdata/p1/b2/b203702e/

Journal of the Chemical Society Perkin Transactions 1 ◽

10.1039/b203702e ◽

2002 ◽

pp. 1650-1654 ◽

Cited By ~ 3

Author(s):

F. Javier Casado-Bellver ◽

M. Eugenia González-Rosende ◽

Amparo Asensio ◽

J. Miquel Jordá-Gregori ◽

Angeles Alvarez-Sorolla ◽

...

Keyword(s):

Transition States ◽

Supplementary Information

Ab initio modeling of organophosphorus combustion chemistryElectronic supplementary information (ESI) available: Optimized geometric parameters for transition states. See http://www.rsc.org/suppdata/cp/b4/b402742f/

Physical Chemistry Chemical Physics ◽

10.1039/b402742f ◽

2004 ◽

Vol 6 (17) ◽

pp. 4296 ◽

Cited By ~ 12

Author(s):

Patricia A. Sullivan ◽

Raman Sumathi ◽

William H. Green ◽

Jefferson W. Tester

Keyword(s):

Ab Initio ◽

Transition States ◽

Geometric Parameters ◽

Supplementary Information ◽

Ab Initio Modeling

Theoretical study on mechanisms of the high-temperature reactions C2H3 + H2O and C2H4 + OHElectronic supplementary information (ESI) available: Figures of optimized geometries of the fragments of C2H5O radicals, C2H5O isomers and C2H5O transition states and table of harmonic vibration frequencies of C2H3, H2O, TSR/P1, C2H4 and OH. See http://www.rsc.org/suppdata/cp/b1/b109758j/

Physical Chemistry Chemical Physics ◽

10.1039/b109758j ◽

2002 ◽

Vol 4 (6) ◽

pp. 1021-1027 ◽

Cited By ~ 13

Author(s):

Gui-xia Liu ◽

Yi-hong Ding ◽

Ze-sheng Li ◽

Qiang Fu ◽

Xu-ri Huang ◽

...

Keyword(s):

High Temperature ◽

Theoretical Study ◽

Transition States ◽

Harmonic Vibration ◽

Supplementary Information ◽

Vibration Frequencies ◽

High Temperature Reactions ◽

Optimized Geometries

EPR and modelling studies of hydrogen-abstraction reactions relevant to polyolefin cross-linking and grafting chemistryElectronic supplementary information (ESI) available: computed 3D structures of the transition states of hydrogen abstraction from 2,4-dimethylpentane by tert-butoxyl radical. “1 ry24dmp.pdb”: H-abstraction from the methyl group (to generate a primary radical). “2ry24dmp.pdb”: H-abstraction from the central methylene group (to generate a secondary radical). “3 ry24dmp.pdb”: H-abstraction from the methine group (to generate a tertiary radical). See http://www.rsc.org/suppdata/ob/b2/b212543a/

Organic & Biomolecular Chemistry ◽

10.1039/b212543a ◽

2003 ◽

Vol 1 (7) ◽

pp. 1181-1190 ◽

Cited By ~ 26

Author(s):

Susana Camara ◽

Bruce C. Gilbert ◽

Robert J. Meier ◽

Martin van Duin ◽

Adrian C. Whitwood

Keyword(s):

Hydrogen Abstraction ◽

Transition States ◽

Supplementary Information ◽

Cross Linking ◽

Methyl Group ◽

Primary Radical ◽

3D Structures ◽

Modelling Studies ◽

Secondary Radical ◽

Methylene Group

Epoxidation of alkenes with hydrogen peroxide catalyzed by iron(iii) porphyrins in ionic liquidsElectronic supplementary information (ESI) available: experimental. See http://www.rsc.org/suppdata/cc/b2/b207072n/

Chemical Communications ◽

10.1039/b207072n ◽

2002 ◽

pp. 2456-2457 ◽

Cited By ~ 63

Author(s):

K. A. Srinivas ◽

Anil Kumar ◽

S. M. S Chauhan

Keyword(s):

Hydrogen Peroxide ◽

Supplementary Information ◽

Epoxidation Of Alkenes