Combined Experimental/Theoretical Refinement of Indole Ring Geometry Using Deuterium Magnetic Resonance and ab Initio Calculations

Koeppe; Haiyan Sun; Patrick C. A. van der Wel; Erin M. Scherer; Peter Pulay; Denise V. Greathouse

doi:10.1021/ja035052d

Combined Experimental/Theoretical Refinement of Indole Ring Geometry Using Deuterium Magnetic Resonance and ab Initio Calculations

Journal of the American Chemical Society ◽

10.1021/ja035052d ◽

2003 ◽

Vol 125 (40) ◽

pp. 12268-12276 ◽

Cited By ~ 20

Author(s):

Koeppe ◽

Haiyan Sun ◽

Patrick C. A. van der Wel ◽

Erin M. Scherer ◽

Peter Pulay ◽

...

Keyword(s):

Magnetic Resonance ◽

Ab Initio Calculations ◽

Ab Initio ◽

Indole Ring ◽

Ring Geometry

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Ab initio calculations of the geometries and the nuclear magnetic resonance shielding constants of the silane derivatives (CH3)4−nSiCln and (SiH3)4−nSiHn (n = 0−4)

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)85034-8 ◽

1994 ◽

Vol 313 (1) ◽

pp. 111-119 ◽

Cited By ~ 4

Author(s):

Renate Wolff ◽

Reiner Radeglia

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ab Initio Calculations ◽

Ab Initio ◽

Shielding Constants ◽

Nuclear Magnetic

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Magnetic Resonance Studies and Ab-Initio Calculations as Structure Probes for Radical Cations — Hexa-1,5-diene Systems*,1,2

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1993.180.part_1_2.135 ◽

1993 ◽

Vol 180 (Part_1_2) ◽

pp. 135-158 ◽

Cited By ~ 7

Author(s):

Heinz D. Roth

Keyword(s):

Magnetic Resonance ◽

Ab Initio Calculations ◽

Ab Initio ◽

Radical Cations ◽

Magnetic Resonance Studies

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Conformational analysis of organic carbonyl compounds. Part 8. Conformational properties of aroyl derivatives of thiophene and benzo[b]thiophene studied by X-ray crystallography, nuclear magnetic resonance lanthanide-induced shifts spectroscopy, and MO ab initio calculations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29870001851 ◽

1987 ◽

pp. 1851 ◽

Cited By ~ 9

Author(s):

Rois Benassi ◽

Ugo Folli ◽

Dario Iarossi ◽

Amos Musatti ◽

Mario Nardelli ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Carbonyl Compounds ◽

X Ray ◽

X Ray Crystallography ◽

Conformational Properties ◽

Derivatives Of

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Magnetic Resonance Studies and Ab-Initio Calculations as Structure Probes for Radical Cations — Hexa-l,5-diene Systems*,1,2

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1992.1.part_1.135 ◽

1992 ◽

Vol 1 (Part_1) ◽

pp. 135-158

Author(s):

Heinz D. Roth

Keyword(s):

Magnetic Resonance ◽

Ab Initio Calculations ◽

Ab Initio ◽

Radical Cations ◽

Magnetic Resonance Studies

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Donor properties of the three carbonyl groups of chlorophyll a: ab initio calculations and 13C magnetic resonance studies.

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.72.8.2873 ◽

1975 ◽

Vol 72 (8) ◽

pp. 2873-2876 ◽

Cited By ~ 19

Author(s):

L. L. Shipman ◽

T. R. Janson ◽

G. J. Ray ◽

J. J. Katz

Keyword(s):

Magnetic Resonance ◽

Ab Initio Calculations ◽

Ab Initio ◽

Chlorophyll A ◽

Carbonyl Groups ◽

Magnetic Resonance Studies

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Recombination defects at the 4H-SiC/SiO2 interface investigated with electrically detected magnetic resonance and ab initio calculations

Journal of Applied Physics ◽

10.1063/1.5024608 ◽

2018 ◽

Vol 124 (4) ◽

pp. 045302 ◽

Cited By ~ 8

Author(s):

J. Cottom ◽

G. Gruber ◽

G. Pobegen ◽

T. Aichinger ◽

A. L. Shluger

Keyword(s):

Magnetic Resonance ◽

Ab Initio Calculations ◽

Ab Initio ◽

Electrically Detected Magnetic Resonance

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Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

Molecular Physics ◽

10.1080/00268979709482631 ◽

1997 ◽

Vol 90 (3) ◽

pp. 495-497

Author(s):

CLAUDIO ESPOSTI ◽

FILIPPO TAMASSIA ◽

CRISTINA PUZZARINI ◽

RICCARDO TARRONI ◽

ZDENEK ZELINGER

Keyword(s):

Infrared Spectroscopy ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Spectroscopic Data ◽

Cyanogen Bromide ◽

Millimetre Wave ◽

Anharmonic Force

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Benchmark ab initio calculations of formaldehyde, H2CO

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00046-8 ◽

1997 ◽

Vol 400 (1-2) ◽

pp. 177-221 ◽

Cited By ~ 3

Author(s):

P Bruna

Keyword(s):

Ab Initio Calculations ◽

Ab Initio

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(CH3)3N···AgI AND H3N···AgI STUDIED BY BROADBAND ROTATIONAL SPECTROSCOPY AND AB INITIO CALCULATIONS

Proceedings of the 70th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2015.ra04 ◽

2015 ◽

Author(s):

Dror Bittner ◽

Anthony Legon ◽

Nick Walker ◽

Susanna Stephens ◽

Daniel Zaleski

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Rotational Spectroscopy

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A new dinuclear Cd(II) macrocyclic complex of a Schiff base ligand: Synthesis, characterization, NMR and mass spectroscopy investigation and ab initio calculations

Журнал структурной химии ◽

10.26902/jsc20180431 ◽

2018 ◽

Vol 59 (4) ◽

Keyword(s):

Schiff Base ◽

Ab Initio Calculations ◽

Ab Initio ◽

Mass Spectroscopy ◽

Schiff Base Ligand ◽

Macrocyclic Complex ◽

Ligand Synthesis

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