Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Moritz von Hopffgarten"'
Autor:
Rajendra K. Jangid, Nidhi Sogani, Neelima Gupta, Raj K. Bansal, Moritz von Hopffgarten, Gernot Frenking
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 9, Iss 1, Pp 392-400 (2013)
The Diels–Alder reaction of the 2-phosphaindolizine-η1-P-aluminium(O-menthoxy) dichloride complex with dimethylbutadiene was investigated experimentally and computationally. The >C=P– functionality of the complex reacts with 2,3-dimethylbutadien
Externí odkaz:
https://doaj.org/article/7621e817cf29490c9d88c309b20ad4d7
Publikováno v:
WIREs Computational Molecular Science. 8
Autor:
Gernot Frenking, Raj K. Bansal, Neelima Gupta, Nidhi Sogani, Moritz von Hopffgarten, Rajendra K. Jangid
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 9, Iss 1, Pp 392-400 (2013)
Beilstein Journal of Organic Chemistry
Beilstein Journal of Organic Chemistry
The Diels–Alder reaction of the 2-phosphaindolizine-η1-P-aluminium(O-menthoxy) dichloride complex with dimethylbutadiene was investigated experimentally and computationally. The >C=P– functionality of the complex reacts with 2,3-dimethylbutadien
Publikováno v:
Bulletin of the Chemical Society of Japan. 86:57-66
A comparative study of the DFT calculations with and without dispersion correction for the determination of the relative activation energy barriers and reaction energies of the normal electron dema...
Autor:
Gernot Frenking, Roland A. Fischer, Christian Gemel, Timo Bollermann, Kerstin Freitag, Moritz von Hopffgarten, Rüdiger W. Seidel, Paul Jerabek, Mariusz Molon
Publikováno v:
Chemistry – A European Journal. 18:4909-4915
The synthesis, characterization, and theoretical investigation by means of quantum-chemical calculations of an oligonuclear metal-rich compound are presented. The reaction of homoleptic dinuclear palladium compound [Pd(2)(μ-GaCp*)(3)(GaCp*)(2)] with
Publikováno v:
Journal of Organometallic Chemistry. 696:2976-2984
Quantum chemical calculations using gradient-corrected DFT at the BP86/TZ2P+ level were carried out for the metal–dioxime complexes [M{RC(NOH)C(NO)R} 2 ]with M = Ni, Pd, Pt, R = CH 3 , H, F, Cl, Br, Ph, CF 3 . The nature of the metal–ligand bond
Publikováno v:
The Journal of Physical Chemistry A. 115:12758-12768
The bonding situation of the icosahedral compounds [M(EH)(12)] (M = Cr, Mo, W; E = Zn, Cd, Hg), which are model systems for the isolated species [Mo(ZnCp*)(3)(ZnMe)(9)] possessing the coordination number 12 at the central atom M, have been analyzed w
Publikováno v:
WIREs Computational Molecular Science. 2:43-62
The energy decomposition analysis (EDA) is a powerful method for a quantitative interpretation of chemical bonds in terms of three major components. The instantaneous interaction energy ΔEint between two fragments A and B in a molecule A–B is part
Publikováno v:
Tetrahedron Letters. 52:1721-1724
Theoretical calculations at the DFT (B3LYP/6-31+G**) level of the model Diels–Alder (DA) reactions of 1-methyl-3-(methoxycarbonyl)-2-phosphaindolizine with 1,3-butadiene in the presence of methylaluminium dichloride reveal that the co-ordination of
Publikováno v:
Journal of Physical Organic Chemistry. 24:786-797
The competitive 1,5-electrocyclization versus intramolecular 1,5-proton shift in imidazolium allylides and imidazolium 2-phosphaallylides has been investigated theoretically at the DFT (B3LYP/6-311 + +G**//B3LYP/6-31G**) level. 1,5-Electrocyclization