Search results for "Pentalene"
showing 10 items of 13 documents
Single-molecule magnet properties of a monometallic dysprosium pentalene complex
2018
The pentalene-ligated dysprosium complex [(η8-Pn†)Dy(Cp*)] (1Dy) (Pn† = [1,4-(iPr3Si)2C8H4]2−) and its magnetically dilute analogue are single-molecule magnets, with energy barriers of 245 cm−1. Whilst the [Cp*]− ligand in 1Dy provides a strong axial crystal field, the overall axiality of this system is attenuated by the unusual folded structure of the [Pn†]2− ligand. peerReviewed
Study of the pentalene and heptalene molecules according to the SCF theory (Roothaan method)
1965
The ring-current model of the paratropic pentalene molecule
2005
The ring-current model for the pentalene molecule has been constructed by ab initio techniques. The current density vector field has been used to obtain magnetic shielding density maps for the different protons. It is shown that the paramagnetic flow of the π electrons causes an increase of the out-plane component of proton shielding tensors, that is overall shielding. Distant portions of the π flow also shield carbon nuclei.
From Pentalene to Dicyclopenta[b,g]naphthalene, or the Change towards Delocalized Structures
2005
Lining triples-corrected coupled-cluster methods as well as other high-level theoretical approximations, the optimized parameters and isomerization barriers of the family of compounds cyclopentadiene-(benzene) x -cyclopentadiene (x 0, 1, 2) are computed. In contrast to previous studies, s-indacene presents a localized C 2 h geometry. Also, the localized structure of pentalene is found to be the most stable, but when two benzene rings are intercalated between the five-member rings of pentalene, the resulting molecule preferably adopts a delocalized D 2 h conformation.
CCDC 1833613: Experimental Crystal Structure Determination
2018
Related Article: Alexander F. R. Kilpatrick, Fu-Sheng Guo, Benjamin M. Day, Akseli Mansikkamäki, Richard A. Layfield, F. Geoffrey N. Cloke|2018|Chem.Commun.|54|7085|doi:10.1039/C8CC03516D
CCDC 654035: Experimental Crystal Structure Determination
2007
Related Article: Xue-Mei Niu, Sheng-Hong Li, Helmar Gorls, D.Schollmeyer, M.Hilliger, S.Grabley, I.Sattler|2007|Org.Lett.|9|2437|doi:10.1021/ol0705999
CCDC 1833614: Experimental Crystal Structure Determination
2018
Related Article: Alexander F. R. Kilpatrick, Fu-Sheng Guo, Benjamin M. Day, Akseli Mansikkamäki, Richard A. Layfield, F. Geoffrey N. Cloke|2018|Chem.Commun.|54|7085|doi:10.1039/C8CC03516D
CCDC 894775: Experimental Crystal Structure Determination
2013
Related Article: L.Pilia,E.Sessini,F.Artizzu,M.Yamashita,A.Serpe,K.Kubo,H.Ito, H.Tanaka,S.Kuroda,J.Yamada,P.Deplano,C.J.Gomez-Garcia,M.L.Mercuri|2013|Inorg.Chem.|52|423|doi:10.1021/ic302234j
CCDC 778226: Experimental Crystal Structure Determination
2011
Related Article: Bao-Hua Xu, G.Kehr, R.Frohlich, E.Nauha, G.Erker|2010|Dalton Trans.|39|9973|doi:10.1039/c0dt00515k
CCDC 778227: Experimental Crystal Structure Determination
2011
Related Article: Bao-Hua Xu, G.Kehr, R.Frohlich, E.Nauha, G.Erker|2010|Dalton Trans.|39|9973|doi:10.1039/c0dt00515k