Regression Formulas for Density Functional Theory Calculated1H and13C NMR Chemical Shifts in Toluene-d8

Correction for ‘Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation’ by Tong Zhu et al., Phys. Chem. Chem. Phys., 2012, 14, 7837–7845.

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Oxoperoxo Vanadium(V) Complexes ofl-Lactic Acid: Density Functional Theory Study of Structure and NMR Chemical Shifts

Inorganic Chemistry ◽

10.1021/ic800405x ◽

2008 ◽

Vol 47 (16) ◽

pp. 7317-7326 ◽

Cited By ~ 21

Author(s):

Licínia L. G. Justino ◽

M. Luísa Ramos ◽

Fernando Nogueira ◽

Abilio J. F. N. Sobral ◽

Carlos F. G. C. Geraldes ◽

...

Keyword(s):

Density Functional Theory ◽

Lactic Acid ◽

Density Functional ◽

Chemical Shifts ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nmr Chemical Shifts

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Prediction of89Y NMR Chemical Shifts in Organometallic Complexes with Density Functional Theory

Organometallics ◽

10.1021/om060695y ◽

2006 ◽

Vol 25 (23) ◽

pp. 5621-5630 ◽

Cited By ~ 38

Author(s):

Rosemary E. White ◽

Timothy P. Hanusa

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Shifts ◽

Organometallic Complexes ◽

Functional Theory ◽

Nmr Chemical Shifts

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A Theoretical Study of31P and95Mo NMR Chemical Shifts in M(CO)5PR3(M = Cr, Mo; R = H, CH3, C6H5, F, and Cl) Based on Density Functional Theory and Gauge-Including Atomic Orbitals

The Journal of Physical Chemistry A ◽

10.1021/jp973308u ◽

1998 ◽

Vol 102 (22) ◽

pp. 3970-3976 ◽

Cited By ~ 44

Author(s):

Yosadara Ruiz-Morales ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Study ◽

Chemical Shifts ◽

Functional Theory ◽

Atomic Orbitals ◽

Nmr Chemical Shifts

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Density functional theory calculations of17O and13C NMR chemical shifts for aromatic acyl chlorides

Journal of Physical Organic Chemistry ◽

10.1002/poc.396 ◽

2001 ◽

Vol 14 (9) ◽

pp. 591-596 ◽

Cited By ~ 4

Author(s):

Ito Chao ◽

Ko-Wen Chen ◽

Tsong-Song Hwang ◽

Kwang-Ting Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Shifts ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Acyl Chlorides ◽

Nmr Chemical Shifts

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Solvent Effects on195Pt and205Tl NMR Chemical Shifts of the Complexes[(NC)5PtTl(CN)n]n− (n=0–3), and[(NC)5PtTlPt(CN)5]3− Studied by Relativistic Density Functional Theory

Chemistry - A European Journal ◽

10.1002/chem.200305513 ◽

2004 ◽

Vol 10 (10) ◽

pp. 2581-2589 ◽

Cited By ~ 32

Author(s):

Jochen Autschbach ◽

Boris Le Guennic

Keyword(s):

Density Functional Theory ◽

Solvent Effects ◽

Density Functional ◽

Chemical Shifts ◽

Functional Theory ◽

Nmr Chemical Shifts

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Resolving alternative organic crystal structures using density functional theory and NMR chemical shifts

Chemical Science ◽

10.1039/c9sc04964a ◽

2020 ◽

Vol 11 (11) ◽

pp. 2987-2992 ◽

Cited By ~ 5

Author(s):

Cory M. Widdifield ◽

James D. Farrell ◽

Jason C. Cole ◽

Judith A. K. Howard ◽

Paul Hodgkinson

Keyword(s):

Crystal Structure ◽

Density Functional Theory ◽

Crystal Structures ◽

Density Functional ◽

Chemical Shifts ◽

Organic Crystal ◽

Functional Theory ◽

Nmr Chemical Shifts ◽

Structure Determinations

DFT optimisation often resolves conflicting crystal structure determinations, with NMR shifts helping in cases where optimisation diverges to different structures.

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