Springer Nature
Russian Chemical Bulletin
,  volume 50 ,  issue 3 ,  pages 376-380

Activation of C-H bonds in C-1-C-3 alkanes by titanium(IV) and zirconium(IV) cationic complexes: a DFT study

Publication type: Journal Article
Publication date: 2001-01-01
Springer Nature
scimago Q3
SJR: 0.305
CiteScore: 2.8
Impact factor: —
ISSN: 10665285, 15739171
General Chemistry
Abstract
A DFT study of a model reaction [(η5-C5H5)2MCH3]+ + RH ⇌ [(η5-C5H5)2MR]+ + CH4 (M = TiIV, ZrIV; R = Me, Et, Pr, Pri) was carried out with the PBE density functional. Exchange of σ-bonded ligand proceeds through the formation of agostic complexes [Cp2M(RH)CH3]+ followed by their isomerization into complexes [Cp2M(CH4)R]+ via an inner-sphere migration of a hydrogen atom. The calculated rate constants for such migrations involving the primary and secondary C--H bonds of propane molecule differ by 930 times for TiIV complexes and by 47 times for ZrIV complexes, which is due to the effect of steric factors.
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Ustynyuk L. et al. Activation of C-H bonds in C-1-C-3 alkanes by titanium(IV) and zirconium(IV) cationic complexes: a DFT study // Russian Chemical Bulletin. 2001. Vol. 50. No. 3. pp. 376-380.
GOST all authors (up to 50) Copy
Ustynyuk L., Ustynyuk Yu. A., Laikov D., Lunin V. V. Activation of C-H bonds in C-1-C-3 alkanes by titanium(IV) and zirconium(IV) cationic complexes: a DFT study // Russian Chemical Bulletin. 2001. Vol. 50. No. 3. pp. 376-380.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1023/A:1011332401298
UR - http://link.springer.com/10.1023/A:1011332401298
TI - Activation of C-H bonds in C-1-C-3 alkanes by titanium(IV) and zirconium(IV) cationic complexes: a DFT study
T2 - Russian Chemical Bulletin
AU - Ustynyuk, L.Yu.
AU - Ustynyuk, Yu A
AU - Laikov, D.N.
AU - Lunin, V. V.
PY - 2001
DA - 2001/01/01
PB - Springer Nature
SP - 376-380
IS - 3
VL - 50
SN - 1066-5285
SN - 1573-9171
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2001_Ustynyuk,
author = {L.Yu. Ustynyuk and Yu A Ustynyuk and D.N. Laikov and V. V. Lunin},
title = {Activation of C-H bonds in C-1-C-3 alkanes by titanium(IV) and zirconium(IV) cationic complexes: a DFT study},
journal = {Russian Chemical Bulletin},
year = {2001},
volume = {50},
publisher = {Springer Nature},
month = {jan},
url = {http://link.springer.com/10.1023/A:1011332401298},
number = {3},
pages = {376--380},
doi = {10.1023/A:1011332401298}
}
MLA
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MLA Copy
Ustynyuk, L.Yu., et al. “Activation of C-H bonds in C-1-C-3 alkanes by titanium(IV) and zirconium(IV) cationic complexes: a DFT study.” Russian Chemical Bulletin, vol. 50, no. 3, Jan. 2001, pp. 376-380. http://link.springer.com/10.1023/A:1011332401298.