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On the importance of dimeric forms of Al and Ga trichlorides in the electrophilic aromatic substitution reactions : An ab initio study. / Volkov, Alexey N.; Timoshkin, Alexey Y.; Suvorov, Andrew V.

In: International Journal of Quantum Chemistry, Vol. 100, No. 4 SPEC. ISS., 15.11.2004, p. 412-418.

Research output: Contribution to journal › Article › peer-review

Harvard

Volkov, AN, Timoshkin, AY & Suvorov, AV 2004, 'On the importance of dimeric forms of Al and Ga trichlorides in the electrophilic aromatic substitution reactions: An ab initio study', International Journal of Quantum Chemistry, vol. 100, no. 4 SPEC. ISS., pp. 412-418. https://doi.org/10.1002/qua.20182

APA

Volkov, A. N., Timoshkin, A. Y., & Suvorov, A. V. (2004). On the importance of dimeric forms of Al and Ga trichlorides in the electrophilic aromatic substitution reactions: An ab initio study. International Journal of Quantum Chemistry, 100(4 SPEC. ISS.), 412-418. https://doi.org/10.1002/qua.20182

Vancouver

Volkov AN, Timoshkin AY, Suvorov AV. On the importance of dimeric forms of Al and Ga trichlorides in the electrophilic aromatic substitution reactions: An ab initio study. International Journal of Quantum Chemistry. 2004 Nov 15;100(4 SPEC. ISS.):412-418. https://doi.org/10.1002/qua.20182

Author

Volkov, Alexey N. ; Timoshkin, Alexey Y. ; Suvorov, Andrew V. / On the importance of dimeric forms of Al and Ga trichlorides in the electrophilic aromatic substitution reactions : An ab initio study. In: International Journal of Quantum Chemistry. 2004 ; Vol. 100, No. 4 SPEC. ISS. pp. 412-418.

BibTeX

@article{0be771ce269e4ebcb917b64ac197c962,
title = "On the importance of dimeric forms of Al and Ga trichlorides in the electrophilic aromatic substitution reactions: An ab initio study",
abstract = "An ab initio study of the monomeric and dimeric forms of group 13 metal halides in model electrophilic aromatic substitution reaction has been performed. Several computational approaches have been tested. It is found that MP2/LANL2DZ(d)+ results are in good agreement with experiment, in contrast to data obtained at MP2/DZP and MP4/DZP++//MP2/DZP levels of theory. Formation of C6H7+ · M2Cl7 ion pairs is more favorable compared to C6H7- · MCl4-, for both Al and Ga, which suggests that dimeric forms of the metal halides should play a significant role in the electrophilk aromatic substitution reactions.",
keywords = "Catalyst, Electrophilic aromatic substitution, Friedel-Crafts reactions, Group 13 metal halides, Lewis acids, MP2",
author = "Volkov, {Alexey N.} and Timoshkin, {Alexey Y.} and Suvorov, {Andrew V.}",
year = "2004",
month = nov,
day = "15",
doi = "10.1002/qua.20182",
language = "English",
volume = "100",
pages = "412--418",
journal = "International Journal of Quantum Chemistry",
issn = "0020-7608",
publisher = "Wiley-Blackwell",
number = "4 SPEC. ISS.",

}

RIS

TY - JOUR

T1 - On the importance of dimeric forms of Al and Ga trichlorides in the electrophilic aromatic substitution reactions

T2 - An ab initio study

AU - Volkov, Alexey N.

AU - Timoshkin, Alexey Y.

AU - Suvorov, Andrew V.

PY - 2004/11/15

Y1 - 2004/11/15

N2 - An ab initio study of the monomeric and dimeric forms of group 13 metal halides in model electrophilic aromatic substitution reaction has been performed. Several computational approaches have been tested. It is found that MP2/LANL2DZ(d)+ results are in good agreement with experiment, in contrast to data obtained at MP2/DZP and MP4/DZP++//MP2/DZP levels of theory. Formation of C6H7+ · M2Cl7 ion pairs is more favorable compared to C6H7- · MCl4-, for both Al and Ga, which suggests that dimeric forms of the metal halides should play a significant role in the electrophilk aromatic substitution reactions.

AB - An ab initio study of the monomeric and dimeric forms of group 13 metal halides in model electrophilic aromatic substitution reaction has been performed. Several computational approaches have been tested. It is found that MP2/LANL2DZ(d)+ results are in good agreement with experiment, in contrast to data obtained at MP2/DZP and MP4/DZP++//MP2/DZP levels of theory. Formation of C6H7+ · M2Cl7 ion pairs is more favorable compared to C6H7- · MCl4-, for both Al and Ga, which suggests that dimeric forms of the metal halides should play a significant role in the electrophilk aromatic substitution reactions.

KW - Catalyst

KW - Electrophilic aromatic substitution

KW - Friedel-Crafts reactions

KW - Group 13 metal halides

KW - Lewis acids

KW - MP2

UR - http://www.scopus.com/inward/record.url?scp=7544249331&partnerID=8YFLogxK

U2 - 10.1002/qua.20182

DO - 10.1002/qua.20182

M3 - Article

AN - SCOPUS:7544249331

VL - 100

SP - 412

EP - 418

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4 SPEC. ISS.

ER -

ID: 17373200