|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM285330349 |
| 003 |
DE-627 |
| 005 |
20231225045217.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231225s2018 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.25358
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n0951.xml
|
| 035 |
|
|
|a (DE-627)NLM285330349
|
| 035 |
|
|
|a (NLM)29888522
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Dyduch, Karol
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Exploring the conformational space of cobalt(III)-salen catalyst for CO2 /epoxide copolymerization
|b Effect of quaternary ammonium salts on preference of alternative isomers
|
| 264 |
|
1 |
|c 2018
|
| 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 20.11.2019
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2018 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a Model catalysts for CO2 /epoxide copolymerization based on Co(III) complexes were studied, with focus on the preference of their alternative isomers, cisβ vs. trans. The systems range from model structures without the co-catalyst, as derived from crystallographic data, to complex models with two (CH2 )4 N+ R3 co-catalyst chains (R = Me, Bu) grafted onto a Co(III)-salcy core. To explore the conformational space of the latter complexes, a computational protocol was developed, combining a systematic model-building approach with static and molecular dynamics calculations, and multilevel energy assessment (PM7 and DFT). Results demonstrate an influence of the co-catalyst on the relative stability of the isomers. The cisβ isomer is preferred for complexes without N+ -chains and the cisβ ↔ trans isomerization is feasible. Five-coordinate species and open-shell electronic configurations are energetically disfavored. The cisβ preference decreases with the introduction and enlargement of (CH2 )4 N+ R3 : both isomers can be populated for R = Me, while the trans isomer is visibly preferred for R = Bu. © 2018 Wiley Periodicals, Inc
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a CO2/epoxide copolymerization
|
| 650 |
|
4 |
|a Co(III)-salen complexes
|
| 650 |
|
4 |
|a bifunctional Co(III) catalysts
|
| 650 |
|
4 |
|a cisβ/trans complexes
|
| 650 |
|
4 |
|a conformational space
|
| 700 |
1 |
|
|a Srebro-Hooper, Monika
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Lee, Bun Yeoul
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Michalak, Artur
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 23 vom: 05. Sept., Seite 1854-1867
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:39
|g year:2018
|g number:23
|g day:05
|g month:09
|g pages:1854-1867
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.25358
|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 39
|j 2018
|e 23
|b 05
|c 09
|h 1854-1867
|