Computational study of electrophilic addition to acrylate anion:cyclic halonium is the transition structure for degenerate rearrangement of α-lactonesElectronic supplementary information (ESI) available: Cartesian coordinates for optimised geometries. See http://www.rsc.org/suppdata/cc/b2/b200900e/

Computational study on the electrocyclic reactions of [16]annuleneElectronic supplementary information (ESI) available: cartesian coordinates of all the equilibrium and transition structures optimized at the B3LYP/6-31G(d) level. See http://www.rsc.org/suppdata/ob/b3/b304654k/

Organic & Biomolecular Chemistry ◽

10.1039/b304654k ◽

2003 ◽

Vol 1 (15) ◽

pp. 2748 ◽

Cited By ~ 4

Author(s):

Ho-Lam Lee ◽

Wai-Kee Li

Keyword(s):

Computational Study ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Electrocyclic Reactions ◽

Transition Structures

Matrix isolation, time-resolved IR, and computational study of the photochemistry of benzoyl azideDedicated to Professor Dr Z. R. Grabowski and Professor Dr J. Wirz on the occasions of their 75th and 60th birthdays.Electronic supplementary information (ESI) available: Cartesian coordinates and details of the CASSCF/CASPT2 calculations, details of the excited-state calculations on formylnitrene, the full IR spectra, additional results from the TRIR experiments and two tables with results from CASPT2 calculations with different level shifts. See http://www.rsc.org/suppdata/cp/b2/b209775c/

Physical Chemistry Chemical Physics ◽

10.1039/b209775c ◽

2002 ◽

Vol 5 (6) ◽

pp. 1010-1018 ◽

Cited By ~ 76

Author(s):

Elena A. Pritchina ◽

Nina P. Gritsan ◽

Alexander Maltsev ◽

Thomas Bally ◽

Tom Autrey ◽

...

Keyword(s):

Excited State ◽

Ir Spectra ◽

Computational Study ◽

Matrix Isolation ◽

Supplementary Information ◽

Time Resolved ◽

Cartesian Coordinates ◽

Level Shifts ◽

Caspt2 Calculations

A computational study of the mechanism of palladium insertion into alkynyl and aryl carbon–fluorine bondsElectronic supplementary information (ESI) available: full coordinates for all geometries and normal mode animations. See http://www.rsc.org/suppdata/p2/b1/b108727b/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b108727b ◽

2002 ◽

pp. 576-581 ◽

Cited By ~ 31

Author(s):

Markus Jakt ◽

Linus Johannissen ◽

Henry S. Rzepa ◽

David A. Widdowson ◽

René Wilhelm

Keyword(s):

Normal Mode ◽

Computational Study ◽

Supplementary Information

An experimental and theoretical dissection of potassium cation/glycine interactionsElectronic supplementary information (ESI) available: Fig. S1 shows a complete set of figures for collision-induced dissociation of six potassiated complexes with Xe. Table S1 lists vibrational frequencies and average vibrational energies at 298 K of the neutral molecules and potassiated complexes determined from vibrational analysis at the MP2(full)/6-31G(d) level. Table S2 lists rotational constants for the potassiated complexes and products for all seven K+(L) systems calculated at the same level of theory. Tables S3, S4, and S5 contain Cartesian coordinates for the neutral ligands and potassiated complexes calculated at the MP2(full)/6-31G(d), MP2(full)/6-31+G(d,p), and B3LYP/aug-cc-pVDZ levels. See http://www.rsc.org/suppdata/cp/b3/b315642g/

Physical Chemistry Chemical Physics ◽

10.1039/b315642g ◽

2004 ◽

Vol 6 (10) ◽

pp. 2588 ◽

Cited By ~ 44

Author(s):

R. M. Moision ◽

P. B. Armentrout

Keyword(s):

Vibrational Analysis ◽

Supplementary Information ◽

Potassium Cation ◽

Collision Induced Dissociation ◽

Rotational Constants ◽

Cartesian Coordinates ◽

Complete Set ◽

Vibrational Energies ◽

Neutral Ligands ◽

L Systems

A TDDFT description of the low-energy excited states of copper and zinc metalloenediynesElectronic supplementary information (ESI) available: Cartesian coordinates of optimized structures and tables of the TDDFT configurations for each excited state. See http://www.rsc.org/suppdata/cc/b3/b308633j/

Chemical Communications ◽

10.1039/b308633j ◽

2003 ◽

pp. 2876 ◽

Cited By ~ 3

Author(s):

Aurora E. Clark ◽

Ernest R. Davidson ◽

Jeffrey M. Zaleski

Keyword(s):

Excited State ◽

Excited States ◽

Low Energy ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Copper And Zinc

A correlative IR, MS, 1H, 13C and 15N NMR and theoretical study of 4-arylthiazol-2(3H)-onesElectronic supplementary information (ESI) available: NMR data, including graphs; Cartesian coordinates for 3a and 4. See http://www.rsc.org/suppdata/p2/b1/b106322g/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b106322g ◽

2002 ◽

pp. 329-336 ◽

Cited By ~ 15

Author(s):

Kalevi Pihlaja ◽

Vladimir Ovcharenko ◽

Erkki Kolehmainen ◽

Katri Laihia ◽

Walter M. F. Fabian ◽

...

Keyword(s):

Theoretical Study ◽

Supplementary Information ◽

15N Nmr ◽

Cartesian Coordinates ◽

Nmr Data

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

Theozyme for antibody aldolases. Characterization of the transition-state analogueElectronic supplementary information (ESI) available: MP2/6-31G** energies, imaginary frequencies and cartesian coordinates. See http://www.rsc.org/suppdata/ob/b2/b209636f/

Organic & Biomolecular Chemistry ◽

10.1039/b209636f ◽

2003 ◽

Vol 1 (4) ◽

pp. 637-643 ◽

Cited By ~ 11

Author(s):

Manuel Arnó ◽

Luis R. Domingo

Keyword(s):

Transition State ◽

Supplementary Information ◽

Cartesian Coordinates

Ring closure synthetic strategies toward buckybowls: benzannulation versus cyclopentannulationElectronic supplementary information (ESI) available: the cartesian coordinates of all the MNDO optimized structures considered in the study. See http://www.rsc.org/suppdata/p2/b1/b108030j/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b108030j ◽

2001 ◽

pp. 94-101

Keyword(s):

Ring Closure ◽

Supplementary Information ◽

Cartesian Coordinates

Staudinger reactions of unsymmetrical cyclic ketenes: a synthetically useful approach to spiro β-lactams and derivatives. Reaction mechanism and theoretical studiesElectronic supplementary information (ESI) available: Spectral data for compounds 4b–4m and 5b–5d and Cartesian coordinates and energies (hartrees) of zwitterionic intermediates (IZ1, IZ2, IZ3, and IZ4) and transition structures (TS1, TS2, TS3 and TS4). See http://www.rsc.org/suppdata/p1/b1/b103279h/

Journal of the Chemical Society Perkin Transactions 1 ◽

10.1039/b103279h ◽

2002 ◽

pp. 571-576 ◽

Cited By ~ 41

Author(s):

Eduardo Alonso ◽

Carlos del Pozo ◽

Javier González

Keyword(s):

Reaction Mechanism ◽

Spectral Data ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Transition Structures