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/

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

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Fiber formation in water by a mono-urea dicarboxylic acidElectronic supplementary information (ESI) available: IR spectra and XRD patterns of 1c. See http://www.rsc.org/suppdata/cc/b3/b306351h/

Chemical Communications ◽

10.1039/b306351h ◽

2003 ◽

pp. 2958 ◽

Cited By ~ 3

Author(s):

Lara A. Estroff ◽

Jessica S. Huang ◽

Andrew D. Hamilton

Keyword(s):

Ir Spectra ◽

Fiber Formation ◽

Supplementary Information ◽

Xrd Patterns

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Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces

Faraday Discussions ◽

10.1039/c8fd00077h ◽

2018 ◽

Vol 212 ◽

pp. 33-49 ◽

Cited By ~ 7

Author(s):

Chen Qu ◽

Joel M. Bowman

Keyword(s):

Dipole Moment ◽

Potential Energy ◽

Ir Spectra ◽

Ab Initio ◽

Ir Spectrum ◽

Quantum Calculation

Full-dimensional (24 modes) quantum calculation of the IR spectrum of (DCOOD)2, and comparison with classical MD one.

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Photo-orientation of mesoporous silica materials via transfer from an azobenzene-containing polymer monolayerElectronic supplementary information (ESI) available: details on the experimental procedures and IR spectra around the siloxane stretching band. See http://www.rsc.org/suppdata/jm/b3/b310296c/

Journal of Materials Chemistry ◽

10.1039/b310296c ◽

2004 ◽

Vol 14 (3) ◽

pp. 328 ◽

Cited By ~ 37

Author(s):

Yasuhiro Kawashima ◽

Masaru Nakagawa ◽

Kunihiro Ichimura ◽

Takahiro Seki

Keyword(s):

Mesoporous Silica ◽

Ir Spectra ◽

Supplementary Information ◽

Silica Materials ◽

Mesoporous Silica Materials

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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 novel crownophane trapping CO2 as carbonic acid at room temperatureElectronic supplementary information (ESI) available: synthesis of compounds, 2 ? 4, and the data of their 1H NMR, IR, ESI mass spectra and elemental analysis, and the charts of IR spectrum and DTA and TGA thermograms of the solids separated out after bubbling CO2. See http://www.rsc.org/suppdata/cc/b4/b403152k/

Chemical Communications ◽

10.1039/b403152k ◽

2004 ◽

pp. 1474 ◽

Cited By ~ 11

Author(s):

Kazuhisa Hiratani ◽

Nobuko Sakamoto ◽

Naohiro Kameta ◽

Michinori Karikomi ◽

Yoshinobu Nagawa

Keyword(s):

1H Nmr ◽

Elemental Analysis ◽

Ir Spectrum ◽

Mass Spectra ◽

Carbonic Acid ◽

Supplementary Information

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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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Cd(2,2′-bipy)(H2PO4)2: the first cadmium phosphate with an organic amine acting as a ligandElectronic supplementary information (ESI) available: IR spectrum, X-ray powder diffraction patterns (experimental and simulated) and TGA curve for Cd(2,2′-bipy)(H2PO4)2, and table of hydrogen bond lengths and angles. See http://www.rsc.org/suppdata/jm/b2/b211928e/

Journal of Materials Chemistry ◽

10.1039/b211928e ◽

2003 ◽

Vol 13 (3) ◽

pp. 447-449 ◽

Cited By ~ 28

Author(s):

Zhi-En Lin ◽

Yan-Qiong Sun ◽

Jie Zhang ◽

Qiao-Hua Wei ◽

Guo-Yu Yang

Keyword(s):

Hydrogen Bond ◽

Powder Diffraction ◽

Ir Spectrum ◽

Supplementary Information ◽

Organic Amine ◽

X Ray ◽

Bond Lengths ◽

Diffraction Patterns ◽

Cadmium Phosphate

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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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