Vibrational and structural analysis of the radical cation of N,N,N′,N′-tetramethylbenzidine based on ab initio calculations and time-resolved resonance Raman spectroscopyElectronic supplementary information (ESI) available: Potential energy distributions (PED) expressed in terms of the local symmetry coordinates for each isotopomer (Table 1S and 3S); description of the symmetry coordinates (Table 2S) and related internal coordinates (Fig. 1S). See http://www.rsc.org/suppdata/cp/b2/b210837m/

Laurent Boilet; Guy Buntinx; Christine Lapouge; Christophe Lefumeux; Olivier Poizat

doi:10.1039/b210837m

Vibrational and structural analysis of the radical cation of N,N,N′,N′-tetramethylbenzidine based on ab initio calculations and time-resolved resonance Raman spectroscopyElectronic supplementary information (ESI) available: Potential energy distributions (PED) expressed in terms of the local symmetry coordinates for each isotopomer (Table 1S and 3S); description of the symmetry coordinates (Table 2S) and related internal coordinates (Fig. 1S). See http://www.rsc.org/suppdata/cp/b2/b210837m/

Physical Chemistry Chemical Physics ◽

10.1039/b210837m ◽

2003 ◽

Vol 5 (5) ◽

pp. 834-842 ◽

Cited By ~ 8

Author(s):

Laurent Boilet ◽

Guy Buntinx ◽

Christine Lapouge ◽

Christophe Lefumeux ◽

Olivier Poizat

Keyword(s):

Structural Analysis ◽

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Radical Cation ◽

Local Symmetry ◽

Supplementary Information ◽

Energy Distributions ◽

Time Resolved ◽

Symmetry Coordinates

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Potential energy and free energy surfaces of the formic acid dimer: Correlated ab initio calculations and molecular dynamics simulationsElectronic supplementary information (ESI) available: Optimised geometries of the structures in Tables 1 and 2. See http://www.rsc.org/suppdata/cp/b1/b110872g/

Physical Chemistry Chemical Physics ◽

10.1039/b110872g ◽

2002 ◽

Vol 4 (11) ◽

pp. 2119-2122 ◽

Cited By ~ 39

Author(s):

Jana Chocholoušová ◽

Jaroslav Vacek ◽

Pavel Hobza

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Potential Energy ◽

Formic Acid ◽

Ab Initio Calculations ◽

Ab Initio ◽

Supplementary Information ◽

Energy Surfaces

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Structure and vibrational spectra of α-hydroxy isobutyric acid in the crystalline and glassy phases and isolated in inert gas matrixesElectronic supplementary information (ESI) available: Predicted geometries for high energy conformers of HIBA (Table S1), definition of symmetry coordinates used in the vibrational calculations (Table S2) and calculated spectra for the experimentally relevant conformers and potential energy distributions (Tables S3–S5). See http://www.rsc.org/suppdata/cp/b1/b110949a/

Physical Chemistry Chemical Physics ◽

10.1039/b110949a ◽

2002 ◽

Vol 4 (9) ◽

pp. 1555-1563 ◽

Cited By ~ 8

Author(s):

Susana Jarmelo ◽

Rui Fausto

Keyword(s):

Potential Energy ◽

Vibrational Spectra ◽

High Energy ◽

Isobutyric Acid ◽

Inert Gas ◽

Supplementary Information ◽

Energy Distributions ◽

Symmetry Coordinates ◽

Definition Of

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Molecular structure and infrared spectra of dimethyl fumarateElectronic supplementary information (ESI) available: Definition of internal symmetry coordinates, calculated frequencies, IR intensities, Raman activities, potential energy distributions and optimized conformers I, II and III. See http://www.rsc.org/suppdata/cp/b2/b203246p/

Physical Chemistry Chemical Physics ◽

10.1039/b203246p ◽

2002 ◽

Vol 4 (16) ◽

pp. 3965-3974 ◽

Cited By ~ 5

Author(s):

Susy Lopes ◽

Leszek Lapinski ◽

Rui Fausto

Keyword(s):

Molecular Structure ◽

Potential Energy ◽

Infrared Spectra ◽

Internal Symmetry ◽

Supplementary Information ◽

Energy Distributions ◽

Symmetry Coordinates ◽

Definition Of ◽

Ir Intensities

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Infrared and Raman spectra, conformational stability, vibrational assignment, ab initio calculations and r0 structural parameters for N-methylpropargyl amineElectronic supplementary information (ESI) available: IR and Raman assignments (Table 1S), symmetry coordinates (Table 2S), and internal coordinates of N-methylpropargyl amine (Fig. 1S). See http://www.rsc.org/suppdata/cp/b1/b109222g/

Physical Chemistry Chemical Physics ◽

10.1039/b109222g ◽

2002 ◽

Vol 4 (8) ◽

pp. 1438-1450 ◽

Cited By ~ 13

Author(s):

Gamil A. Guirgis ◽

Stephen Bell ◽

Chao Zheng ◽

James R. Durig

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Parameters ◽

Conformational Stability ◽

Supplementary Information ◽

Infrared And Raman Spectra ◽

Vibrational Assignment ◽

Symmetry Coordinates ◽

R0 Structural Parameters ◽

Ir And Raman

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Infrared, Raman and far infrared spectra, ab initio calculations, and internal rotation of 3-fluoro-3-methyl-1-butyneElectronic supplementary information (ESI) available: symmetry coordinates for vibrations (Table S1), symmetry selection rules for torsional transitions (Table S2), minimum, maximum and saddle point of potential function (Table S3), and predicted infrared and Raman intensities (Table S4). See http://www.rsc.org/suppdata/cp/b4/b404641b/.

Physical Chemistry Chemical Physics ◽

10.1039/b404641b ◽

2004 ◽

Vol 6 (15) ◽

pp. 3919 ◽

Cited By ~ 6

Author(s):

Gamil A. Guirgis ◽

Stephen Bell ◽

Peter Groner ◽

Chao Zheng ◽

James R. Durig

Keyword(s):

Saddle Point ◽

Ab Initio Calculations ◽

Ab Initio ◽

Infrared Spectra ◽

Far Infrared ◽

Supplementary Information ◽

Symmetry Coordinates ◽

Function Table ◽

Far Infrared Spectra ◽

Infrared And Raman Intensities

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An analytical six‐dimensional potential energy surface for (HF)2 from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.455007 ◽

1988 ◽

Vol 89 (5) ◽

pp. 3002-3007 ◽

Cited By ~ 81

Author(s):

P. R. Bunker ◽

Manfred Kofranek ◽

Hans Lischka ◽

Alfred Karpfen

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface

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Free jet rotational spectrum of propylene oxide–krypton and modelling and ab initio calculations for propylene oxide–rare gas dimersElectronic supplementary information (ESI) available: Tables S1 and S2: Experimental transition frequencies of PRO⋯84Kr and PRO⋯86Kr complexes. See http://www.rsc.org/suppdata/cp/b3/b300386h/

Physical Chemistry Chemical Physics ◽

10.1039/b300386h ◽

2003 ◽

Vol 5 (7) ◽

pp. 1359-1364 ◽

Cited By ~ 14

Author(s):

Susana Blanco ◽

Sonia Melandri ◽

Assimo Maris ◽

Walther Caminati ◽

Biagio Velino ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Propylene Oxide ◽

Supplementary Information ◽

Rare Gas ◽

Rotational Spectrum ◽

Free Jet ◽

Experimental Transition

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Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1331101 ◽

2001 ◽

Vol 114 (2) ◽

pp. 764 ◽

Cited By ~ 37

Author(s):

Garold Murdachaew ◽

Alston J. Misquitta ◽

Robert Bukowski ◽

Krzysztof Szalewicz

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Intermolecular Potential ◽

Energy Surfaces

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Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp012170j ◽

2001 ◽

Vol 105 (45) ◽

pp. 10230-10236 ◽

Cited By ~ 34

Author(s):

Daniel Autrey ◽

Jaebum Choo ◽

Jaan Laane

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Spectroscopic Determination

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Pyrrolizin-3-one and its 1,2-dihydro derivative: structures of the free molecules determined by electron diffraction and ab initio calculations and in the crystal by X-ray diffractionElectronic supplementary information (ESI) available: further experimental data. See http://www.rsc.org/suppdata/p2/b1/b102475m/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b102475m ◽

2001 ◽

pp. 2195-2201 ◽

Cited By ~ 4

Author(s):

Frank Blockhuys ◽

Sarah L. Hinchley ◽

Heather E. Robertson ◽

Alexander J. Blake ◽

Hamish McNab ◽

...

Keyword(s):

Experimental Data ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Supplementary Information ◽

X Ray ◽

Dihydro Derivative ◽

Free Molecules

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