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/

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

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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

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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

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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

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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

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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

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On the electronic structure and spectroscopic properties of a pseudo-tetrahedral cationic cobalt(ii) tetraamine complex ? ([35]adamanzane)cobalt(ii)Electronic supplementary information (ESI) available: Table S1: Cartesian coordinates of the DFT optimized geometry of the [Co([35]adz)]2+ ion. Table S2: Results of experimental and calculated infrared absorption spectra for the [Co([35]adz)]2+ ion. See http://www.rsc.org/suppdata/dt/b3/b305712g/

Dalton Transactions ◽

10.1039/b305712g ◽

2003 ◽

pp. 3199 ◽

Cited By ~ 12

Author(s):

Peter W. Thulstrup ◽

Louise Broge ◽

Erik Larsen ◽

Johan Springborg

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

Infrared Absorption ◽

Spectroscopic Properties ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Electronic Supplementary Information ◽

Infrared Absorption Spectra

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Protonation studies on epimeric homoallylic adamantylideneadamantyl alcohols, 4-methyleneadamantylideneadamantane, adamantylideneadamantane (AdAd) and sesquihomoadamantene, and reaction of AdAd and sesquihomoadamantene with NO2+BF4– and PhI(OH)OTs: a stable-ion NMR and theoretical (GIAO-NMR) studyElectronic supplementary information (ESI) available: representative 1D-NMR spectra and tables of cartesian coordinates. See http://www.rsc.org/suppdata/p2/b2/b201660e/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b201660e ◽

2002 ◽

pp. 1105-1111 ◽

Cited By ~ 2

Author(s):

Kenneth K. Laali ◽

Takao Okazaki ◽

Ken'ichi Takeuchi ◽

Kohei Ogawa ◽

Andrew J. Bennet

Keyword(s):

Nmr Spectra ◽

Supplementary Information ◽

Cartesian Coordinates

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Quinolizine-2,4-diones by reversible dimerisation 2-pyridylketenesElectronic supplementary information (ESI) available: figure of experimental (Ar matrix, 10 K) IR spectrum of 10b and calculated (B3LYP/6-31G*) IR spectra of s-cis- and s-trans-10b, and tables of Cartesian coordinates and calculated IR spectra of s-cis- and s-trans-10a,b, 2-(2-pyridyl)benzocyclobutenone, and hypothetical ylides 3 (Me and Ph in place of H). See http://www.rsc.org/suppdata/p1/b2/b202523j/

Journal of the Chemical Society Perkin Transactions 1 ◽

10.1039/b202523j ◽

2002 ◽

pp. 1366-1368 ◽

Cited By ~ 9

Author(s):

Carsten Plüg ◽

Arvid Kuhn ◽

Curt Wentrup

Keyword(s):

Ir Spectra ◽

Ir Spectrum ◽

Supplementary Information ◽

Cartesian Coordinates

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Cationic bis-diphosphaferrocene copper and gold complexesElectronic supplementary information (ESI) available: Cartesian coordinates and optimized geometries for copper, nickel and palladium complexes. See http://www.rsc.org/suppdata/nj/b3/b301408h/

New Journal of Chemistry ◽

10.1039/b301408h ◽

2003 ◽

Vol 27 (8) ◽

pp. 1233 ◽

Cited By ~ 11

Author(s):

Xavier Sava ◽

Mohand Melaimi ◽

Louis Ricard ◽

Fran�ois Mathey ◽

Pascal Le Floch

Keyword(s):

Palladium Complexes ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Copper Nickel ◽

Optimized Geometries ◽

Nickel And Palladium Complexes

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