Home / Publications / Charge redistribution in the SpnF-catalyzed Diels–Alder reaction

Charge redistribution in the SpnF-catalyzed Diels–Alder reaction

Fedor Nikolaevich Novikov 1
Fedor Nikolaevich Novikov
Ivan Sergeevich Bushmarinov 2
Ivan Sergeevich Bushmarinov
Alexey A Zeifman 1
Alexey A Zeifman
Michael Sergeevich Polkovnichenko 3
Michael Sergeevich Polkovnichenko
Oleg Valentinovich Stroganov 1
Oleg Valentinovich Stroganov
Ghermes Grigor'evich Chilov 1
Ghermes Grigor'evich Chilov
Konstantin Alexandrovich Lyssenko
Igor Svitanko 1
Igor Svitanko
Published 2017-09-07
CommunicationVolume 27, Issue 5, 500-502
0
Share
Cite this
GOST
 | 
Cite this
GOST Copy
Medvedev M. G. et al. Charge redistribution in the SpnF-catalyzed Diels–Alder reaction // Mendeleev Communications. 2017. Vol. 27. No. 5. pp. 500-502.
GOST all authors (up to 50) Copy
Medvedev M. G., Novikov F. N., Bushmarinov I. S., Zeifman A. A., Polkovnichenko M. S., Stroganov O. V., Chilov G. G., Lyssenko K. A., Svitanko I. Charge redistribution in the SpnF-catalyzed Diels–Alder reaction // Mendeleev Communications. 2017. Vol. 27. No. 5. pp. 500-502.
RIS
 | 
Cite this
RIS Copy
TY - JOUR
DO - 10.1016/j.mencom.2017.09.024
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2017.09.024
TI - Charge redistribution in the SpnF-catalyzed Diels–Alder reaction
T2 - Mendeleev Communications
AU - Medvedev, Michael G
AU - Novikov, Fedor Nikolaevich
AU - Bushmarinov, Ivan Sergeevich
AU - Zeifman, Alexey A
AU - Polkovnichenko, Michael Sergeevich
AU - Stroganov, Oleg Valentinovich
AU - Chilov, Ghermes Grigor'evich
AU - Lyssenko, Konstantin Alexandrovich
AU - Svitanko, Igor
PY - 2017
DA - 2017/09/07
PB - Mendeleev Communications
SP - 500-502
IS - 5
VL - 27
ER -
BibTex
 | 
Cite this
BibTex (up to 50 authors) Copy
@article{2017_Medvedev,
author = {Michael G Medvedev and Fedor Nikolaevich Novikov and Ivan Sergeevich Bushmarinov and Alexey A Zeifman and Michael Sergeevich Polkovnichenko and Oleg Valentinovich Stroganov and Ghermes Grigor'evich Chilov and Konstantin Alexandrovich Lyssenko and Igor Svitanko},
title = {Charge redistribution in the SpnF-catalyzed Diels–Alder reaction},
journal = {Mendeleev Communications},
year = {2017},
volume = {27},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2017.09.024},
number = {5},
pages = {500--502},
doi = {10.1016/j.mencom.2017.09.024}
}
MLA
Cite this
MLA Copy
Medvedev, Michael G., et al. “Charge redistribution in the SpnF-catalyzed Diels–Alder reaction.” Mendeleev Communications, vol. 27, no. 5, Sep. 2017, pp. 500-502. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2017.09.024.

Abstract

Investigation of charge delocalization (redistribution) in a SpnF-catalyzed reaction that proceeds through overlapping Diels–Alder and bis-pericyclic mechanisms has shown that it is better represented as a nonpolar cycloaddition rather than a cationic rearrangement.

References

2.
Enzyme-catalysed [4+2] cycloaddition is a key step in the biosynthesis of spinosyn A
5.
Dynamically Complex [6+4] and [4+2] Cycloadditions in the Biosynthesis of Spinosyn A
Patel A., Chen Z., Yang Z., Gutiérrez O., Liu H., Houk K.N., Singleton D.A.
Journal of the American Chemical Society, 2016
6.
Quantifying Possible Routes for SpnF-Catalyzed Formal Diels–Alder Cycloaddition
Medvedev M.G., Zeifman A.A., Novikov F.N., Bushmarinov I.S., Stroganov O.V., Titov I.Y., Chilov G.G., Svitanko I.V.
Journal of the American Chemical Society, 2017
7.
10.1016/j.mencom.2017.09.024_bib0035
Kim
PhD Thesis, 2013
8.
Natural population analysis
Reed A.E., Weinstock R.B., Weinhold F.
Journal of Chemical Physics, 1985
11.
10.1016/j.mencom.2017.09.024_bib0055
Bader
Atoms in Molecules: A Quantum Theory, 1994
12.
Stereoelectronic Effects in N−C−S and N−N−C Systems: Experimental and ab Initio AIM Study
Bushmarinov I.S., Antipin M.Y., Akhmetova V.R., Nadyrgulova G.R., Lyssenko K.A.
Journal of Physical Chemistry A, 2008
13.
The “Hockey Sticks” Effect Revisited: The Conformational and Electronic Properties of 3,7-Dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM Perspective
Bushmarinov I.S., Fedyanin I.V., Lyssenko K.A., Lapteva V.L., Pisarev S.A., Palyulin V.A., Zefirov N.S., Antipin M.Y.
Journal of Physical Chemistry A, 2011
14.
Z-effect reversal in carboxylic acid associates
Medvedev M.G., Bushmarinov I.S., Lyssenko K.A.
Chemical Communications, 2016
15.
Electrostatic Basis for Enzyme Catalysis
Warshel A., Sharma P.K., Kato M., Xiang Y., Liu H., Olsson M.H.
Chemical Reviews, 2006
16.
Electrostatic catalysis of a Diels–Alder reaction
Aragonès A.C., Haworth N.L., Darwish N., Ciampi S., Bloomfield N.J., Wallace G.G., Diez-Perez I., Coote M.L.
Nature, 2016
19.
Quantum Mechanical Continuum Solvation Models
Tomasi J., Mennucci B., Cammi R.
Chemical Reviews, 2005
20.
Medvedev M.G., Panova M.V., Chilov G.G., Bushmarinov I.S., Novikov F.N., Stroganov O.V., Zeifman A.A., Svitanko I.V.
Mendeleev Communications, 2017
23.
Density functional theory is straying from the path toward the exact functional
Medvedev M.G., Bushmarinov I.S., Sun J., Perdew J.P., Lyssenko K.A.
Science, 2017
24.
Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?
Brorsen K.R., Yang Y., Pak M.V., Hammes-Schiffer S.
Journal of Physical Chemistry Letters, 2017
25.
T. A. Keith, AIMAll, Version 16.01.09, TK Gristmill Software, Overland Park, KS, USA, 2015; http://aim.tkgristmill.com.
26.
Are Bond Critical Points Really Critical for Hydrogen Bonding?
Lane J.R., Contreras-García J., Piquemal J., Miller B.J., Kjaergaard H.G.
Journal of Chemical Theory and Computation, 2013
27.
10.1016/j.mencom.2017.09.024_bib0135
Sadovnichy
Contemporary High Performance Computing: From Petascale toward Exascale, 2013