Thermoreversible photocyclization of a pyrazolotriazole to a triazasemibullvalene: a novel electrocyclic reactionElectronic supplementary information (ESI) available: structures and energies of all stationary points located in the course of the study, in the form of Gaussian input files, followed by energies and, where available, thermal corrections from frequency calculations. See http://www.rsc.org/suppdata/pp/b1/b106231j/

doi:10.1039/b106231j

Thermoreversible photocyclization of a pyrazolotriazole to a triazasemibullvalene: a novel electrocyclic reactionElectronic supplementary information (ESI) available: structures and energies of all stationary points located in the course of the study, in the form of Gaussian input files, followed by energies and, where available, thermal corrections from frequency calculations. See http://www.rsc.org/suppdata/pp/b1/b106231j/

Photochemical & Photobiological Sciences ◽

10.1039/b106231j ◽

2002 ◽

Vol 1 (1) ◽

pp. 38-44 ◽

Cited By ~ 5

Keyword(s):

Stationary Points ◽

Supplementary Information ◽

Gaussian Input

Experimental and theoretical studies of gas phase NO3 and OH radical reactions with formaldehyde, acetaldehyde and their isotopomersElectronic supplementary information (ESI) available: program package FACSIMILE for simulation of the complex set of reactions and the kinetics of the reactor system. Kinetic data from the acetaldehyde studies, the spectral ranges and the compounds included in the subtraction procedures, and a full report of the statistical analyses. Calculated energies of the reactants, intermediate stationary points of the potential energy surface, and the products. Calculated vibrational wavenumbers of the reactants and transition states. See http://www.rsc.org/suppdata/cp/b2/b211234p/

Physical Chemistry Chemical Physics ◽

10.1039/b211234p ◽

2003 ◽

Vol 5 (9) ◽

pp. 1790-1805 ◽

Cited By ~ 48

Author(s):

Barbara D'Anna ◽

Vebjørn Bakken ◽

Jon Are Beukes ◽

Claus J. Nielsen ◽

Katarzyna Brudnik ◽

...

Keyword(s):

Gas Phase ◽

Energy Surface ◽

Stationary Points ◽

Supplementary Information ◽

Theoretical Studies ◽

Oh Radical ◽

Spectral Ranges ◽

Kinetics Of ◽

Experimental And Theoretical Studies ◽

Vibrational Wavenumbers

The influence of hydrogen bonding interactions on the C–H bond activation step in class I ribonucleotide reductasesElectronic supplementary information (ESI) available: Energies and structures of stationary points for studied reactions. See http://www.rsc.org/suppdata/ob/b2/b210536p/

Organic & Biomolecular Chemistry ◽

10.1039/b210536p ◽

2003 ◽

Vol 1 (4) ◽

pp. 692-699 ◽

Cited By ~ 15

Author(s):

Hendrik Zipse

Keyword(s):

Hydrogen Bonding ◽

Bond Activation ◽

Class I ◽

Stationary Points ◽

Supplementary Information ◽

Hydrogen Bonding Interactions

Matrix isolation FTIR and molecular orbital study of E and Z acetaldoxime monomersElectronic supplementary information (ESI) available: Internal coordinates for the Z and E isomers, calculated barriers for the rotation of methyl groups and the relative energies of the relevant stationary points for acetaldoxime. See http://www.rsc.org/suppdata/cp/b2/b203240f/

Physical Chemistry Chemical Physics ◽

10.1039/b203240f ◽

2002 ◽

Vol 4 (14) ◽

pp. 3289-3296 ◽

Cited By ~ 25

Author(s):

Agnieszka Andrzejewska ◽

Leszek Lapinski ◽

Igor Reva ◽

Rui Fausto

Keyword(s):

Molecular Orbital ◽

Matrix Isolation ◽

Stationary Points ◽

Supplementary Information ◽

Methyl Groups ◽

Molecular Orbital Study ◽

Internal Coordinates ◽

Orbital Study

Trends in alkyl substituent effects on nucleophilic reactions of carbonyl compounds: Gas phase reactions between ammonia and R1R2COCH3+ oxonium ionsElectronic supplementary information (ESI) available: proton affinities, geometries and energies of optimised structures, structures of the stationary points and a plot of experimental and RRKM ln(kae/ksub) against a-stabilisation constants. See http://www.rsc.org/suppdata/ob/b2/b209955c/

Organic & Biomolecular Chemistry ◽

10.1039/b209955c ◽

2003 ◽

Vol 1 (4) ◽

pp. 705-713 ◽

Cited By ~ 5

Author(s):

Lihn Bache-Andreassen ◽

Einar Uggerud

Keyword(s):

Gas Phase ◽

Carbonyl Compounds ◽

Substituent Effects ◽

Alkyl Substituent ◽

Stationary Points ◽

Supplementary Information ◽

Proton Affinities ◽

Gas Phase Reactions ◽

Nucleophilic Reactions

Reduction of chromium in ethylene polymerisation using bis(imido)chromium(vi) catalyst precursorsElectronic supplementary information available: Cartesian coordinate files of the computed stationary points. See http://www.rsc.org/suppdata/cc/b1/b110296f/

Chemical Communications ◽

10.1039/b110296f ◽

2002 ◽

pp. 542-543 ◽

Cited By ~ 8

Author(s):

Vidar R. Jensen ◽

Knut J. BÃ¸rve

Keyword(s):

Stationary Points ◽

Supplementary Information ◽

Chromium Vi ◽

Cartesian Coordinate ◽

Ethylene Polymerisation

The electronic structure of nitrilimines revisitedElectronic supplementary information (ESI) available: Optimized structures and absolute energies of all stationary points. See http://www.rsc.org/suppdata/cc/b4/b407302a/

Chemical Communications ◽

10.1039/b407302a ◽

2004 ◽

pp. 1862 ◽

Cited By ~ 19

Author(s):

Robert C. Mawhinney ◽

Heidi M. Muchall ◽

Gilles H. Peslherbe

Keyword(s):

Electronic Structure ◽

Stationary Points ◽

Supplementary Information

1,2-Chlorine atom migration in 3-chloro-2-butyl radicals: a computational studyElectronic supplementary information (ESI) available: Calculated energies and enthalpies of stationary points, full structural information, and structures of trans-but-2-ene (9) and trans-but-2-ene radical (10). See http://www.rsc.org/suppdata/ob/b2/b209981k/

Organic & Biomolecular Chemistry ◽

10.1039/b209981k ◽

2002 ◽

Vol 1 (1) ◽

pp. 168-172 ◽

Cited By ~ 11

Author(s):

Bernd Neumann ◽

Hendrik Zipse

Keyword(s):

Chlorine Atom ◽

Structural Information ◽

Stationary Points ◽

Supplementary Information ◽

Atom Migration

Understanding the puzzling chemistry of bicyclo[2.1.0]pentaneElectronic supplementary information (ESI) available: geometries, harmonic vibration frequencies, energies, and natural orbital occupancies for all stationary points discussed in the paper. See http://www.rsc.org/suppdata/ob/b3/b310676d/

Organic & Biomolecular Chemistry ◽

10.1039/b310676d ◽

2004 ◽

Vol 2 (1) ◽

pp. 103 ◽

Cited By ~ 12

Author(s):

Barry K. Carpenter

Keyword(s):

Harmonic Vibration ◽

Stationary Points ◽

Supplementary Information ◽

Vibration Frequencies ◽

Natural Orbital

The performance of the IMOMO and IMOHC integrated methods in predicting geometry, frequency and energy of reaction and activation in hydrogen abstraction reactionsElectronic supplementary information (ESI) available: tables of calculated harmonic vibrational frequencies for all stationary points, reactants, products and saddle points, at the single and integrated levels (a total of 147 calculations). See http://www.rsc.org/suppdata/cp/b1/b109961m/

Physical Chemistry Chemical Physics ◽

10.1039/b109961m ◽

2002 ◽

Vol 4 (10) ◽

pp. 1807-1814 ◽

Cited By ~ 5

Author(s):

J. Espinosa-García

Keyword(s):

Hydrogen Abstraction ◽

Saddle Points ◽

Vibrational Frequencies ◽

Stationary Points ◽

Supplementary Information ◽

Integrated Methods

Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. Part I. PhilosophyElectronic Supplementary Information (ESI) is available: the GAUSSIAN input files, the Pixel-SCDS input and output files have been deposited. See http://www.rsc.org/suppdata/ce/b3/b311831b/

CrystEngComm ◽

10.1039/b311831b ◽

2003 ◽

Vol 5 (76) ◽

pp. 429 ◽

Cited By ~ 70

Author(s):

A. Gavezzotti

Keyword(s):

Crystal Structures ◽

Quantitative Evaluation ◽

Realistic Model ◽

Organic Crystal ◽

Supplementary Information ◽

Intermolecular Potentials ◽

Input And Output ◽

Gaussian Input