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/

15N Nmr ◽

Cartesian Coordinates ◽

Nmr Data

Theoretical study of the reaction mechanism of the uncatalyzed epoxidation of alkenes by iodosylbenzeneElectronic supplementary information (ESI) available: B3LYP optimized geometries (Cartesian coordinates) and total energies for compounds 1 to 9. See http://www.rsc.org/suppdata/nj/b2/b203861g/

New Journal of Chemistry ◽

10.1039/b203861g ◽

2003 ◽

Vol 27 (5) ◽

pp. 811-817 ◽

Cited By ~ 13

Author(s):

Guada Barea ◽

Feliu Maseras ◽

Agustí Lledós

Keyword(s):

Reaction Mechanism ◽

Theoretical Study ◽

Cartesian Coordinates ◽

Total Energies ◽

Epoxidation Of Alkenes ◽

Optimized Geometries

Engineered biosynthesis of novel spinosyns bearing altered deoxyhexose substituentsElectronic supplementary information (ESI) available: 1H and 13C NMR data for compounds 5–8. See http://www.rsc.org/suppdata/cc/b2/b200536k/

10.1039/b200536k ◽

2002 ◽

pp. 618-619 ◽

Cited By ~ 25

Author(s):

Sabine Gaisser ◽

Christine J. Martin ◽

Barrie Wilkinson ◽

Rose M. Sheridan ◽

Rachel E. Lill ◽

...

Keyword(s):

13C Nmr ◽

1H And 13C Nmr ◽

Nmr Data

3{5}-tert-Butylpyrazole is a ditopic receptor for zinc(ii) halidesElectronic supplementary information (ESI) available: tabulated and plotted NMR data for 1–3 in the presence and absence of added NBun4X (X– = Cl–, Br–, I–, BF4–). See http://www.rsc.org/suppdata/cc/b2/b200551b/

10.1039/b200551b ◽

2002 ◽

pp. 704-705 ◽

Cited By ~ 35

Author(s):

Xiaoming Liu ◽

Colin A. Kilner ◽

Malcolm A. Halcrow

Keyword(s):

Nmr Data ◽

Ditopic Receptor ◽

Presence And Absence

The first biosynthetic studies of the azinomycins: acetate incorporation into azinomycin BElectronic supplementary information (ESI) available: experimental procedures for fermentation of S. sahachiroi and isolation of azinomycin B, NMR data from labeling experiments. See http://www.rsc.org/suppdata/cc/b4/b400093e/

10.1039/b400093e ◽

2004 ◽

pp. 990 ◽

Cited By ~ 20

Author(s):

Christophe Corre ◽

Philip A. S. Lowden

Keyword(s):

Acetate Incorporation ◽

Nmr Data ◽

Azinomycin B ◽

Biosynthetic Studies

A polycationic dendrimer as noncovalent support for anionic organometallic complexesElectronic supplementary information (ESI) available: 1H NMR data (including T1 and T2 data) and IR data for 1, 2, 2a, 3, 3a, 4 and 5. ESI-MS and elemental analysis data for 3. Space-filling model of the calculated molecular structure of 3. See http://www.rsc.org/suppdata/cc/b2/b201491b/

10.1039/b201491b ◽

2002 ◽

pp. 1636-1637 ◽

Cited By ~ 38

Author(s):

Rob van de Coevering ◽

Mark Kuil ◽

Robertus J. M. Klein Gebbink ◽

Gerard van Koten

Keyword(s):

Molecular Structure ◽

1H Nmr ◽

Elemental Analysis ◽

Analysis Data ◽

Elemental Analysis Data ◽

Space Filling ◽

Esi Ms ◽

Nmr Data ◽

T1 And T2

GIAO-DFT calculated and experimentally derived complexation-induced chemical shifts of calix[4]arene–solvent inclusion complexesElectronic supplementary information (ESI) available: calculated and observed NMR data and geometrical details for complexes 1–3, 1–4 and 1–5. See http://www.rsc.org/suppdata/p2/b1/b110078p/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b110078p ◽

2002 ◽

pp. 484-488 ◽

Cited By ~ 12

Author(s):

Alexander Christian Backes ◽

Jürgen Schatz ◽

Hans-Ullrich Siehl

Keyword(s):

Chemical Shifts ◽

Nmr Data

ChemInform Abstract: N-Aminoazoles. Part 2. Basicity and Protonation Site of N-Aminoazoles: An Experimental (pKa, 13C and 15N NMR Spectroscopy and Crystallography) and Theoretical Study

ChemInform ◽

10.1002/chin.199351037 ◽

2010 ◽

Vol 24 (51) ◽

pp. no-no

Author(s):

R. M. CLARAMUNT ◽

D. SANZ ◽

J. CATALAN ◽

F. FABERO ◽

N. A. GARCIA ◽

...

Keyword(s):

Nmr Spectroscopy ◽

Theoretical Study ◽

15N Nmr ◽

Protonation Site ◽

15N Nmr Spectroscopy

ChemInform Abstract: The Structure of N-Aminoazoles: An Experimental (X-Ray and 15N NMR) and Theoretical Study

ChemInform ◽

10.1002/chin.199020056 ◽

1990 ◽

Vol 21 (20) ◽

Author(s):

C. FOCES-FOCES ◽

F. HERNANDEZ CANO ◽

R. M. CLARAMUNT ◽

D. SANZ ◽

J. CATALAN ◽

...

Keyword(s):

Theoretical Study ◽

15N Nmr ◽

X Ray

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 ◽

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/

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 ◽

Cartesian Coordinates ◽

Copper And Zinc