Quantum chemical calculations of 31P NMR chemical shifts of P-donor ligands in platinum(II) complexes

Journal of Molecular Modeling ◽

10.1007/s00894-019-4222-1 ◽

2019 ◽

Vol 25 (11) ◽

Author(s):

Martin Sojka ◽

Marek Nečas ◽

Jaromir Toušek

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

31P Nmr ◽

Chemical Shifts ◽

Donor Ligands ◽

Nmr Chemical Shifts

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Quantum-chemical calculations of NMR chemical shifts of organic molecules: IV. Effect of intermolecular coordination on 31P NMR shielding constants and chemical shifts of molecular complexes of phosphorus pentachloride with azoles

Russian Journal of Organic Chemistry ◽

10.1134/s107042801112013x ◽

2011 ◽

Vol 47 (12) ◽

pp. 1865-1869 ◽

Author(s):

K. A. Chernyshev ◽

L. I. Larina ◽

E. A. Chirkina ◽

V. G. Rozinov ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

31P Nmr ◽

Organic Molecules ◽

Chemical Shifts ◽

Molecular Complexes ◽

Phosphorus Pentachloride ◽

Nmr Chemical Shifts ◽

Shielding Constants

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Quantum Chemical Calculations of 31P NMR Chemical Shifts in Nickel Complexes: Scope and Limitations

Organometallics ◽

10.1021/acs.organomet.0c00127 ◽

2020 ◽

Vol 39 (8) ◽

pp. 1413-1422 ◽

Author(s):

Shamil K. Latypov ◽

Svetlana A. Kondrashova ◽

Fedor M. Polyancev ◽

Oleg G. Sinyashin

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

31P Nmr ◽

Chemical Shifts ◽

Nickel Complexes ◽

Nmr Chemical Shifts

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Quantum-chemical calculations of NMR chemical shifts of organic molecules: IX. Electronic structure of [dimethylamino(chloro)methylideneamino]trichlorophosphonium hexachlorophosphate: Azomethine or azophosphine?

Russian Journal of Organic Chemistry ◽

10.1134/s1070428013020036 ◽

2013 ◽

Vol 49 (2) ◽

pp. 195-197 ◽

Author(s):

K. A. Chernyshev ◽

L. I. Larina ◽

V. G. Rozinov ◽

L. B. Krivdin

Keyword(s):

Electronic Structure ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Organic Molecules ◽

Chemical Shifts ◽

Nmr Chemical Shifts

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Quantum-chemical calculations of NMR chemical shifts of organic molecules: XIII. Accuracy of the calculation of 15N NMR chemical shifts of azines with account taken of solvation effects

Russian Journal of Organic Chemistry ◽

10.1134/s1070428014030142 ◽

2014 ◽

Vol 50 (3) ◽

pp. 381-388 ◽

Author(s):

V. A. Semenov ◽

D. O. Samul’tsev ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Organic Molecules ◽

Chemical Shifts ◽

15N Nmr ◽

Solvation Effects ◽

Nmr Chemical Shifts

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Quantum-chemical calculations of NMR chemical shifts of organic molecules: XII. Calculation of the 13C NMR chemical shifts of fluoromethanes at the DFT level

Russian Journal of Organic Chemistry ◽

10.1134/s107042801402002x ◽

2014 ◽

Vol 50 (2) ◽

pp. 160-164 ◽

Author(s):

S. V. Fedorov ◽

Yu. Yu. Rusakov ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

13C Nmr ◽

Quantum Chemical ◽

Organic Molecules ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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Relativistic effect of iodine in 13C NMR chemical shifts of iodomethanes from quantum chemical calculations within the framework of the full four-component relativistic Dirac—Coulomb scheme

Russian Chemical Bulletin ◽

10.1007/s11172-015-1221-y ◽

2015 ◽

Vol 64 (12) ◽

pp. 2756-2762 ◽

Author(s):

D. O. Samultsev ◽

Yu. Yu. Rusakov ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

13C Nmr ◽

Quantum Chemical ◽

Relativistic Effect ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts

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Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b08328 ◽

2017 ◽

Vol 121 (47) ◽

pp. 9099-9105 ◽

Author(s):

Jun Yi ◽

Wenhong Yang ◽

Wen-Hua Sun ◽

Kotohiro Nomura ◽

Masahiko Hada

Keyword(s):

Linear Regression ◽

Multiple Linear Regression ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Chemical Shifts ◽

Regression Analyses ◽

Nmr Chemical Shifts

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Quantum-chemical calculations of chemical shifts in NMR spectra of organic molecules: V. Stereochemical structure of unsaturated phosphonic acids dichlorides from 31P NMR spectral data

Russian Journal of Organic Chemistry ◽

10.1134/s1070428012050077 ◽

2012 ◽

Vol 48 (5) ◽

pp. 676-681 ◽

Author(s):

K. A. Chernyshev ◽

L. I. Larina ◽

E. A. Chirkina ◽

V. G. Rozinov ◽

L. B. Krivdin

Keyword(s):

Spectral Data ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Nmr Spectra ◽

31P Nmr ◽

Organic Molecules ◽

Chemical Shifts ◽

Phosphonic Acids ◽

Stereochemical Structure

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Quantum-chemical calculations of NMR chemical shifts of organic molecules: XIV. Solvation effects in calculations of chemical shifts in 13C NMR spectra of chlorine-containing compounds

Russian Journal of Organic Chemistry ◽

10.1134/s1070428014080028 ◽

2014 ◽

Vol 50 (8) ◽

pp. 1082-1086 ◽

Author(s):

S. V. Fedorov ◽

Yu. Yu. Rusakov ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

13C Nmr ◽

Quantum Chemical ◽

Nmr Spectra ◽

Organic Molecules ◽

Chemical Shifts ◽

13C Nmr Spectra ◽

Solvation Effects ◽

Nmr Chemical Shifts

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Quantum-Chemical Calculations for Paramagnetic13C NMR Chemical Shifts of Iron-Bound Cyanide Ions of Iron Porphyrins in Ground and Low-Lying Excited States Containing Ferric (dxy)2(dxz,yz)3and (dxy)1(dxz,yz)4Configurations

Journal of the American Chemical Society ◽

10.1021/ja038097n ◽

2004 ◽

Vol 126 (2) ◽

pp. 486-487 ◽

Author(s):

Masahiko Hada

Keyword(s):

Quantum Chemical Calculations ◽

Excited States ◽

Quantum Chemical ◽

Chemical Shifts ◽

Iron Porphyrins ◽

Nmr Chemical Shifts

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