Rotating Iron and Titanium Sandwich Complexes
Апстракт
The origin for the rotational barrier of organometallic versus inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory. Orbital interactions are shown to be the determining factor.
Кључне речи:
Density functional calculations / Ferrocene / Sandwich compounds / Spin states / TitaniumИзвор:
Chemistry. A European Journal, 2018, 24, 20, 5070-5073Издавач:
- Wiley-V C H Verlag Gmbh, Weinheim
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
- MINECO [CTQ2014-59212-P, CTQ2015-70851-ERC]
- COST Action [CM1305, COST-STSM-CM1305-38408]
- GenCat (XRQTC network)
- MICINN
- European Fund for Regional Development [UNGI10-4E-801]
- GenCat [2014SGR1202]
Напомена:
- This is the peer-reviewed version of the following article: Vlahovic, F.; Gruden, M.; Swart, M. Rotating Iron and Titanium Sandwich Complexes. Chemistry - A European Journal 2018, 24 (20), 5070–5073. https://doi.org/10.1002/chem.201704829
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3005
DOI: 10.1002/chem.201704829
ISSN: 0947-6539
PubMed: 29144564
WoS: 000429703700013
Scopus: 2-s2.0-85037358588
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Vlahović, Filip AU - Gruden-Pavlović, Maja AU - Swart, Marcel PY - 2018 UR - https://cherry.chem.bg.ac.rs/handle/123456789/2983 AB - The origin for the rotational barrier of organometallic versus inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory. Orbital interactions are shown to be the determining factor. PB - Wiley-V C H Verlag Gmbh, Weinheim T2 - Chemistry. A European Journal T1 - Rotating Iron and Titanium Sandwich Complexes VL - 24 IS - 20 SP - 5070 EP - 5073 DO - 10.1002/chem.201704829 ER -
@article{ author = "Vlahović, Filip and Gruden-Pavlović, Maja and Swart, Marcel", year = "2018", abstract = "The origin for the rotational barrier of organometallic versus inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory. Orbital interactions are shown to be the determining factor.", publisher = "Wiley-V C H Verlag Gmbh, Weinheim", journal = "Chemistry. A European Journal", title = "Rotating Iron and Titanium Sandwich Complexes", volume = "24", number = "20", pages = "5070-5073", doi = "10.1002/chem.201704829" }
Vlahović, F., Gruden-Pavlović, M.,& Swart, M.. (2018). Rotating Iron and Titanium Sandwich Complexes. in Chemistry. A European Journal Wiley-V C H Verlag Gmbh, Weinheim., 24(20), 5070-5073. https://doi.org/10.1002/chem.201704829
Vlahović F, Gruden-Pavlović M, Swart M. Rotating Iron and Titanium Sandwich Complexes. in Chemistry. A European Journal. 2018;24(20):5070-5073. doi:10.1002/chem.201704829 .
Vlahović, Filip, Gruden-Pavlović, Maja, Swart, Marcel, "Rotating Iron and Titanium Sandwich Complexes" in Chemistry. A European Journal, 24, no. 20 (2018):5070-5073, https://doi.org/10.1002/chem.201704829 . .