Quantum chemical calculations on solvation effects for selected photoreactive aromatic organic molecules of atmospheric relevance

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2010.10.001 ◽

2011 ◽

Vol 965 (2-3) ◽

pp. 346-352

Author(s):

Gregory Casey ◽

Gregory R. Wentworth ◽

I.P. Hamilton ◽

Hind A. Al-Abadleh

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Organic Molecules ◽

Solvation Effects ◽

Aromatic Organic Molecules

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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: 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: 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: 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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Validation of the mPW1PW Quantum chemical calculations for the vibrational study of organic molecules - re-assignment of the isopropylamine vibrational spectra

Journal of Physical Organic Chemistry ◽

10.1002/poc.1713 ◽

2011 ◽

Vol 24 (2) ◽

pp. 110-121 ◽

Author(s):

Sara Padrão ◽

Sónia M. Fiuza ◽

Ana M. Amado ◽

António M. Amorim da Costa ◽

Luis A. E. Batista de Carvalho

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Organic Molecules ◽

Vibrational Study

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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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IR studies and DFT quantum chemical calculations concerning interaction of some organic molecules with Cu+ sites in zeolites

Comptes Rendus Chimie ◽

10.1016/j.crci.2004.11.010 ◽

2005 ◽

Vol 8 (3-4) ◽

pp. 491-508 ◽

Author(s):

Ewa Broclawik ◽

Paweł Kozyra ◽

Jerzy Datka

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Organic Molecules ◽

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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 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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Geometrical and energetic characteristics of Se…Se interactions in crystal structures of organoselenium molecules

CrystEngComm ◽

10.1039/d1ce00129a ◽

2021 ◽

Author(s):

Ivana S Veljković ◽

Danijela S. Kretić ◽

Dušan Ž Veljković

Keyword(s):

Crystal Structures ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Organic Molecules ◽

Cambridge Structural Database ◽

Structural Database ◽

Non-covalent selenium-selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se…Se contacts in crystal structures were analyzed...

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