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Li NMR chemical shift titration and theoretical DFT calculation studies: solvent and anion effects on second-order complexation of 12-crown-4 and 1-aza-12-crown-4 with Lithium cation in several aprotic solvents

Marilyn C. Masiker; Charles L. Mayne; Brian J. Boone; Anita M. Orendt; Edward M. Eyring

doi:10.1002/mrc.2542

7 Li NMR chemical shift titration and theoretical DFT calculation studies: solvent and anion effects on second-order complexation of 12-crown-4 and 1-aza-12-crown-4 with Lithium cation in several aprotic solvents

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2542 ◽

2009 ◽

Vol 48 (2) ◽

pp. 94-100 ◽

Cited By ~ 9

Author(s):

Marilyn C. Masiker ◽

Charles L. Mayne ◽

Brian J. Boone ◽

Anita M. Orendt ◽

Edward M. Eyring

Keyword(s):

Chemical Shift ◽

Dft Calculation ◽

Second Order ◽

Lithium Cation ◽

Aprotic Solvents ◽

Nmr Chemical Shift ◽

Chemical Shift Titration

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Stability constants: comparative study of fitting methods. Determination of second-order complexation constants by23Na and7Li NMR chemical shift titration

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1787 ◽

2006 ◽

Vol 44 (3) ◽

pp. 220-229 ◽

Cited By ~ 11

Author(s):

Marilyn C. Masiker ◽

Charles L. Mayne ◽

Edward M. Eyring

Keyword(s):

Chemical Shift ◽

Comparative Study ◽

Stability Constants ◽

Second Order ◽

Complexation Constants ◽

Nmr Chemical Shift ◽

Chemical Shift Titration

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NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals

The Journal of Chemical Physics ◽

10.1063/5.0059633 ◽

2021 ◽

Vol 155 (7) ◽

pp. 074105

Author(s):

Sophia Burger ◽

Filippo Lipparini ◽

Jürgen Gauss ◽

Stella Stopkowicz

Keyword(s):

Perturbation Theory ◽

Chemical Shift ◽

Second Order ◽

Nmr Chemical Shift ◽

Atomic Orbitals ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Ab Initio ECP/DFT Calculation and Interpretation of Carbon and Oxygen NMR Chemical Shift Tensors in Transition-Metal Carbonyl Complexes

Chemistry - A European Journal ◽

10.1002/chem.19960020108 ◽

1996 ◽

Vol 2 (1) ◽

pp. 24-30 ◽

Cited By ~ 37

Author(s):

Martin Kaupp ◽

Vladimir G. Malkin ◽

Olga L. Malkina ◽

Dennis R. Salahub

Keyword(s):

Chemical Shift ◽

Transition Metal ◽

Ab Initio ◽

Dft Calculation ◽

Metal Carbonyl ◽

Carbonyl Complexes ◽

Nmr Chemical Shift ◽

Chemical Shift Tensors ◽

Metal Carbonyl Complexes

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13C NMR chemical shift titration of metal ion-carbohydrate complexes. An unexpected dichotomy for Ca+2 binding between anomeric derivatives of N-Acetylneuraminic acid (1)

Biochemical and Biophysical Research Communications ◽

10.1016/0006-291x(77)90339-4 ◽

1977 ◽

Vol 74 (2) ◽

pp. 553-558 ◽

Cited By ~ 31

Author(s):

Michael F. Czarniecki ◽

Edward R. Thornton

Keyword(s):

Chemical Shift ◽

13C Nmr ◽

Metal Ion ◽

Nmr Chemical Shift ◽

Acetylneuraminic Acid ◽

Chemical Shift Titration ◽

Derivatives Of

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Faculty Opinions recommendation of A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1098471.554551 ◽

2007 ◽

Author(s):

Zelda R Wasserman

Keyword(s):

Chemical Shift ◽

Critical Assessment ◽

Scoring Functions ◽

Nmr Chemical Shift

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Faculty Opinions recommendation of Consistent blind protein structure generation from NMR chemical shift data.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1103520.560739 ◽

2008 ◽

Author(s):

Gottfried Otting

Keyword(s):

Protein Structure ◽

Chemical Shift ◽

Nmr Chemical Shift ◽

Structure Generation ◽

Chemical Shift Data ◽

Shift Data

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Faculty Opinions recommendation of Reliable resonance assignments of selected residues of proteins with known structure based on empirical NMR chemical shift prediction.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.725424250.793505650 ◽

2015 ◽

Author(s):

H Jane Dyson ◽

Bryn Fenwick

Keyword(s):

Chemical Shift ◽

Resonance Assignments ◽

Nmr Chemical Shift ◽

Chemical Shift Prediction

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Calculation of13C-NMR chemical shift using the intermediate neglect of differential overlap model

International Journal of Quantum Chemistry ◽

10.1002/qua.560430304 ◽

1992 ◽

Vol 43 (3) ◽

pp. 327-342 ◽

Cited By ~ 11

Author(s):

John David Baker ◽

Michael C. Zerner

Keyword(s):

Chemical Shift ◽

Nmr Chemical Shift ◽

Overlap Model ◽

Neglect Of Differential Overlap

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Tris(trimethylsilyl)methane as an internal13C NMR chemical shift thermometer

Magnetic Resonance in Chemistry ◽

10.1002/(sici)1097-458x(199806)36:13<s118::aid-omr321>3.0.co;2-4 ◽

1998 ◽

Vol 36 (S1) ◽

pp. S118-S124 ◽

Cited By ~ 26

Author(s):

William H. Sikorski ◽

Aaron W. Sanders ◽

Hans J. Reich

Keyword(s):

Chemical Shift ◽

Nmr Chemical Shift

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Modeling Small Structural and Environmental Differences in Solids with 15 N NMR Chemical Shift Tensors

ChemPhysChem ◽

10.1002/cphc.202000985 ◽

2021 ◽

Author(s):

Luther Wang ◽

Alexander B. Elliott ◽

Sean D. Moore ◽

Gregory J. O. Beran ◽

Joshua D. Hartman ◽

...

Keyword(s):

Chemical Shift ◽

Nmr Chemical Shift ◽

Chemical Shift Tensors

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