A study of the polymerization of ethylene on Ti(III) monocyclopentadienyl compounds by the density functional theory method
Publication type: Journal Article
Publication date: 2008-10-29
scimago Q4
wos Q4
SJR: 0.204
CiteScore: 1.2
Impact factor: 0.8
ISSN: 00360244, 1531863X
Physical and Theoretical Chemistry
Abstract
Density functional theory was used to study model ethylene reactions with CpTiIIIEt+A− (A− = CH3B(C6F5)3−, or B(C6F5)4−; A− can be absent) compounds. The polymerization of ethylene on an isolated CpTiEt+ cation is hindered because of equilibrium between the CpTi(C2H4)Et+ primary complex and the primary product of CpTiBu+ insertion. At the same time, the polymerization of ethylene on CpTiEt+A− ion pairs (A− = CH3B(C6F5)3− or B(C6F5)4−) is thermodynamically allowed (ΔE from −26.2 to −25.6 kcal/mol and ΔG298 from −10.9 to −10.4 kcal/mol) and is not related to overcoming substantial energy barriers (ΔE# = 8.2−12.3 kcal/mol and ΔG298≠) = 7.8−13.3 kcal/mol). The degree of polymerization can be low because of the effective occurrence of polymer chain termination by hydrogen transfer from the polymer chain to the monomer.
Found
Nothing found, try to update filter.
Found
Nothing found, try to update filter.
Top-30
Journals
|
1
2
|
|
|
Journal of Organometallic Chemistry
2 publications, 28.57%
|
|
|
Russian Journal of Physical Chemistry A
1 publication, 14.29%
|
|
|
Chemistry - A European Journal
1 publication, 14.29%
|
|
|
Angewandte Chemie
1 publication, 14.29%
|
|
|
Angewandte Chemie - International Edition
1 publication, 14.29%
|
|
|
Organometallics
1 publication, 14.29%
|
|
|
1
2
|
Publishers
|
1
2
3
|
|
|
Wiley
3 publications, 42.86%
|
|
|
Elsevier
2 publications, 28.57%
|
|
|
Pleiades Publishing
1 publication, 14.29%
|
|
|
American Chemical Society (ACS)
1 publication, 14.29%
|
|
|
1
2
3
|
- We do not take into account publications without a DOI.
- Statistics recalculated weekly.
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
7
Total citations:
7
Citations from 2024:
0
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Besedin D. V. et al. A study of the polymerization of ethylene on Ti(III) monocyclopentadienyl compounds by the density functional theory method // Russian Journal of Physical Chemistry A. 2008. Vol. 82. No. 11. pp. 1885-1895.
GOST all authors (up to 50)
Copy
Besedin D. V., Ustynyuk L., Nifantev I. E. A study of the polymerization of ethylene on Ti(III) monocyclopentadienyl compounds by the density functional theory method // Russian Journal of Physical Chemistry A. 2008. Vol. 82. No. 11. pp. 1885-1895.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1134/S0036024408110162
UR - http://link.springer.com/10.1134/S0036024408110162
TI - A study of the polymerization of ethylene on Ti(III) monocyclopentadienyl compounds by the density functional theory method
T2 - Russian Journal of Physical Chemistry A
AU - Besedin, D V
AU - Ustynyuk, L.Yu.
AU - Nifantev, I E
PY - 2008
DA - 2008/10/29
PB - Pleiades Publishing
SP - 1885-1895
IS - 11
VL - 82
SN - 0036-0244
SN - 1531-863X
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2008_Besedin,
author = {D V Besedin and L.Yu. Ustynyuk and I E Nifantev},
title = {A study of the polymerization of ethylene on Ti(III) monocyclopentadienyl compounds by the density functional theory method},
journal = {Russian Journal of Physical Chemistry A},
year = {2008},
volume = {82},
publisher = {Pleiades Publishing},
month = {oct},
url = {http://link.springer.com/10.1134/S0036024408110162},
number = {11},
pages = {1885--1895},
doi = {10.1134/S0036024408110162}
}
Cite this
MLA
Copy
Besedin, D. V., et al. “A study of the polymerization of ethylene on Ti(III) monocyclopentadienyl compounds by the density functional theory method.” Russian Journal of Physical Chemistry A, vol. 82, no. 11, Oct. 2008, pp. 1885-1895. http://link.springer.com/10.1134/S0036024408110162.
Profiles