Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex
Тип публикации: Journal Article
Дата публикации: 2006-06-01
scimago Q2
wos Q2
БС2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
16789785
Physical and Theoretical Chemistry
Краткое описание
High-resolution X-ray diffraction data, in conjunction with DFT(B3LYP) quantum calculations, have been used in a QTAIM analysis of the charge density in the trimethylenemethane (TMM) complex Fe(η4-C{CH2}3)(CO)3. The agreement between the theoretical and experimental topological properties is excellent. Only one bond path is observed between the TMM ligand and the Fe atom, from the central Cα atom. However, much evidence, including from the delocalization indices and the source function, suggests that there is a strong chemical interaction between the Fe and Cβ atoms, despite the formal lack of chemical bonding according to QTAIM.
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Farrugia L. J., Evans C., Tegel M. Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex // Journal of Physical Chemistry A. 2006. Vol. 110. No. 25. pp. 7952-7961.
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Farrugia L. J., Evans C., Tegel M. Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex // Journal of Physical Chemistry A. 2006. Vol. 110. No. 25. pp. 7952-7961.
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TY - JOUR
DO - 10.1021/jp061846d
UR - https://doi.org/10.1021/jp061846d
TI - Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex
T2 - Journal of Physical Chemistry A
AU - Farrugia, Louis J.
AU - Evans, Cameron
AU - Tegel, Marcus
PY - 2006
DA - 2006/06/01
PB - American Chemical Society (ACS)
SP - 7952-7961
IS - 25
VL - 110
PMID - 16789785
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2006_Farrugia,
author = {Louis J. Farrugia and Cameron Evans and Marcus Tegel},
title = {Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex},
journal = {Journal of Physical Chemistry A},
year = {2006},
volume = {110},
publisher = {American Chemical Society (ACS)},
month = {jun},
url = {https://doi.org/10.1021/jp061846d},
number = {25},
pages = {7952--7961},
doi = {10.1021/jp061846d}
}
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MLA
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Farrugia, Louis J., et al. “Chemical Bonds without “Chemical Bonding”? A Combined Experimental and Theoretical Charge Density Study on an Iron Trimethylenemethane Complex.” Journal of Physical Chemistry A, vol. 110, no. 25, Jun. 2006, pp. 7952-7961. https://doi.org/10.1021/jp061846d.