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 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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Quantum-chemical calculations of NMR chemical shifts of organic molecules: X. Dynamic equilibrium effects in the 29Si NMR spectra of silacycloalkanes

Russian Journal of Organic Chemistry ◽

10.1134/s1070428013060055 ◽

2013 ◽

Vol 49 (6) ◽

pp. 832-837 ◽

Author(s):

K. A. Chernyshev ◽

B. A. Gostevskii ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Nmr Spectra ◽

Organic Molecules ◽

Dynamic Equilibrium ◽

Chemical Shifts ◽

29Si Nmr ◽

Nmr Chemical Shifts ◽

29Si Nmr Spectra

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Quantum-chemical calculations of NMR chemical shifts of organic molecules: VIII. Solvation effects on 15N NMR chemical shifts of nitrogen-containing heterocycles

Russian Journal of Organic Chemistry ◽

10.1134/s1070428013030111 ◽

2013 ◽

Vol 49 (3) ◽

pp. 379-383 ◽

Author(s):

K. A. Chernyshev ◽

V. A. Semenov ◽

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: VII. Intramolecular coordination effect in the 29Si NMR spectra of siletanes

Russian Journal of Organic Chemistry ◽

10.1134/s1070428013010077 ◽

2013 ◽

Vol 49 (1) ◽

pp. 34-41 ◽

Author(s):

K. A. Chernyshev ◽

B. A. Gostevskii ◽

A. I. Albanov ◽

L. B. Krivdin

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Nmr Spectra ◽

Organic Molecules ◽

Chemical Shifts ◽

29Si Nmr ◽

Intramolecular Coordination ◽

Nmr Chemical Shifts ◽

Coordination Effect ◽

29Si Nmr Spectra

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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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13C NMR spectra of some amides and imides. Effect of inductive and mesomeric interactions, cyclization and hydrogen bonding on13C NMR chemical shifts

Organic Magnetic Resonance ◽

10.1002/mrc.1270140605 ◽

1980 ◽

Vol 14 (6) ◽

pp. 447-450 ◽

Author(s):

Misbah Ul Hasan

Keyword(s):

Hydrogen Bonding ◽

13C Nmr ◽

Nmr Spectra ◽

Chemical Shifts ◽

13C Nmr Spectra ◽

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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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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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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