Ab initio calculations on zinc porphyrins complexed to amines: geometrical details and NMR chemical shifts

R.M Gomila; D Quiñonero; A Frontera; P Ballester; P.M Deyà

doi:10.1016/s0166-1280(00)00456-5

Ab initio calculations on zinc porphyrins complexed to amines: geometrical details and NMR chemical shifts

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00456-5 ◽

2000 ◽

Vol 531 (1-3) ◽

pp. 381-386 ◽

Cited By ~ 14

Author(s):

R.M Gomila ◽

D Quiñonero ◽

A Frontera ◽

P Ballester ◽

P.M Deyà

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Zinc Porphyrins

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Experimental and theoretical studies on group 1 metallacarboranes: Synthesis, structure and ab initio calculations of the NMR chemical shifts of the 1-(THF)-1-(TMEDA)-1-Na-2,4-(SiMe3)2-2,4-C2B4H5 and related carboranes1Dedicated to Professor Kenneth Wade, with all best wishes, of University of Durham, UK, on the occasion of his 65th birthday.1

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(97)00556-1 ◽

1998 ◽

Vol 550 (1-2) ◽

pp. 409-422 ◽

Cited By ~ 17

Author(s):

Maria B Ezhova ◽

Hongming Zhang ◽

John A Maguire ◽

Narayan S Hosmane

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Shifts ◽

Theoretical Studies ◽

65Th Birthday ◽

Nmr Chemical Shifts ◽

Experimental And Theoretical Studies ◽

Group 1

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1H NMR Chemical Shifts of Ammonia, Methanol, and Water Molecules Interacting with Broensted Acid Sites of Zeolite Catalysts: Ab-Initio Calculations

The Journal of Physical Chemistry ◽

10.1021/j100063a006 ◽

1994 ◽

Vol 98 (12) ◽

pp. 3083-3085 ◽

Cited By ~ 59

Author(s):

Frank Haase ◽

Joachim Sauer

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

1H Nmr ◽

Chemical Shifts ◽

Acid Sites ◽

Zeolite Catalysts ◽

Water Molecules ◽

Nmr Chemical Shifts

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Ab initio calculations of titanium NMR chemical shifts including the use of effective core potential basis sets

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9959101735 ◽

1995 ◽

Vol 91 (12) ◽

pp. 1735 ◽

Cited By ~ 4

Author(s):

Elaine A. Moore ◽

Andrew Healy

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Shifts ◽

Basis Sets ◽

Effective Core Potential ◽

Nmr Chemical Shifts ◽

Core Potential ◽

Potential Basis

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Ab initio calculations of 29Si NMR chemical shifts for some gas phase and solid state silicon fluorides and oxides

The Journal of Chemical Physics ◽

10.1063/1.450146 ◽

1986 ◽

Vol 84 (1) ◽

pp. 369-374 ◽

Cited By ~ 42

Author(s):

John A. Tossell ◽

Paolo Lazzeretti

Keyword(s):

Solid State ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Chemical Shifts ◽

29Si Nmr ◽

Nmr Chemical Shifts

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Study of structures, energetics, IR spectra and 13C and 1H NMR chemical shifts of the conformations of isopropyl cation by ab initio calculations

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2010.12.024 ◽

2011 ◽

Vol 964 (1-3) ◽

pp. 193-198 ◽

Cited By ~ 3

Author(s):

Golam Rasul ◽

Jonathan L. Chen ◽

G.K. Surya Prakash ◽

George A. Olah

Keyword(s):

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

1H Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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AB-INITIO CALCULATIONS OF 31P NMR CHEMICAL SHIFTS OF SUBSTITUTED ARYL DIALKYL PHOSPHATES

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426500108040601 ◽

2001 ◽

Vol 170 (1) ◽

pp. 233-246 ◽

Cited By ~ 4

Author(s):

Marcelo S. Pedrosa ◽

João F. Cajaiba Da Silva

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

31P Nmr ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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Investigation of solute–solvent interactions in phenol compounds: accurate ab initio calculations of solvent effects on 1H NMR chemical shifts

Organic & Biomolecular Chemistry ◽

10.1039/c3ob41556b ◽

2013 ◽

Vol 11 (42) ◽

pp. 7400 ◽

Cited By ~ 35

Author(s):

Michael G. Siskos ◽

Vassiliki G. Kontogianni ◽

Constantinos G. Tsiafoulis ◽

Andreas G. Tzakos ◽

Ioannis P. Gerothanassis

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

1H Nmr ◽

Solvent Effects ◽

Chemical Shifts ◽

Solvent Interactions ◽

Phenol Compounds ◽

Nmr Chemical Shifts

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ChemInform Abstract: Ab Initio Calculations of NMR Chemical Shifts

ChemInform ◽

10.1002/chin.200827272 ◽

2008 ◽

Vol 39 (27) ◽

Author(s):

Leah B. Casabianca ◽

Angel C. de Dios

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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Copolymerization of tetraethoxysilane and dimethyl(diethoxy)silane studied by 29 Si NMR and ab initio calculations of 29 Si NMR chemical shifts

Polymer ◽

10.1016/s0032-3861(99)00095-6 ◽

1999 ◽

Vol 40 (25) ◽

pp. 6933-6945 ◽

Cited By ~ 23

Author(s):

J. Brus ◽

J. Dybal

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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Ab Initio Calculations of17O NMR-Chemical Shifts for Water. The Limits of PCM Theory and the Role of Hydrogen-Bond Geometry and Cooperativity

The Journal of Physical Chemistry A ◽

10.1021/jp0487408 ◽

2004 ◽

Vol 108 (27) ◽

pp. 5851-5863 ◽

Cited By ~ 48

Author(s):

Roger A. Klein ◽

Benedetta Mennucci ◽

Jacopo Tomasi

Keyword(s):

Hydrogen Bond ◽

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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