|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM325123209 |
| 003 |
DE-627 |
| 005 |
20250301150710.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231225s2021 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.26542
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n1083.xml
|
| 035 |
|
|
|a (DE-627)NLM325123209
|
| 035 |
|
|
|a (NLM)33960496
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Hokmi, Samaneh
|e verfasserin
|4 aut
|
| 245 |
1 |
4 |
|a The comparison of structure, nature of bond, and electronic transitions in [M(η5 -Cp)(η5 -C60 Me5 )] (M = Fe2+ , Ru2+ , Os2+ ) hybrids and corresponding metallocenes; a theoretical study
|
| 264 |
|
1 |
|c 2021
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Revised 15.06.2021
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2021 Wiley Periodicals LLC.
|
| 520 |
|
|
|a In this paper, metallocene-fullerene hybrid complexes, [M(η5 -Cp)(η5 -C60 Me5 )] (M = Fe2+ , Ru2+ , Os2+ ), as well as corresponding classical metallocenes have been studied theoretically at BP86/def2-SVP and M06L/def2-SVP levels of theory. With considering these metal complexes as an ABA' system (B is the central metal ion and A and A' are related η5 -ligands), the total interaction energies were calculated using common methods, as well as by calculating the interaction energies between the four defined pairs of fragments including A-B, B-A', A-BA', and AB-A'. The resulting data clearly showed that in all complexes there is a strong anticoopertivity between two metal-(η5 -ligand) bonds. In order to understand the origin of difference in values of various calculated interactions in above two types of complexes, the nature of metal-ligand bonds was also studied using energy decomposition analysis-natural orbital for chemical valence calculations. The results showed that in hybrid complexes, in contrast to metallocenes, the orbital interactions are considerably larger than electrostatic interactions
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a density functional theory
|
| 650 |
|
4 |
|a hybrid of fullerene and metallocenes
|
| 650 |
|
4 |
|a interaction energy
|
| 650 |
|
4 |
|a metallocenes
|
| 650 |
|
4 |
|a nature of bond
|
| 700 |
1 |
|
|a Salehzadeh, Sadegh
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Gholiee, Yasin
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 19 vom: 15. Juli, Seite 1354-1363
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:42
|g year:2021
|g number:19
|g day:15
|g month:07
|g pages:1354-1363
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.26542
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 42
|j 2021
|e 19
|b 15
|c 07
|h 1354-1363
|