Critical role of the correlation functional in DFT descriptions of an agostic niobium complex

Critical role of the correlation functional in DFT descriptions of an agostic niobium complex

In previous studies of the agostic bonding in TpMe2NbCl(R′ CCR″)(R), we have made use of a hybrid QM/MM protocol (B3LYP:UFF) where the QM partition ([Nb(Cl)(iPr)(HCCH)-(NHCH2)3] +) was rather small, but the optimized structures were nevertheless in apparently good agreement with experiment. In attem...

Cur síos iomlán

Sonraí bibleagrafaíochta
Príomhchruthaitheoirí:	Pantazis, D, McGrady, J, Maseras, F, Etienne, M
Formáid:	Journal article
Teanga:	English
Foilsithe / Cruthaithe:	2007

Míreanna comhchosúla

Agostic interactions in alkyl derivatives of sterically hindered tris(pyrazolyl)borate complexes of niobium
de réir: Etienne, M, et al.
Foilsithe / Cruthaithe: (2009)

Equilibria between alpha- and beta-agostic stabilized rotamers of secondary alkyl niobium complexes.
de réir: Jaffart, J, et al.
Foilsithe / Cruthaithe: (2001)

On the origin of alpha- and beta-agostic distortions in early-transition-metal alkyl complexes
de réir: Pantazis, D, et al.
Foilsithe / Cruthaithe: (2008)

An unprecedented alpha-C-C agostic interaction in a cyclopropyl tris(pyrazolyl)boratoniobium complex.
de réir: Jaffart, J, et al.
Foilsithe / Cruthaithe: (2003)

C-H and C-C agostic interactions in cycloalkyl tris(pyrazolyl)boratoniobium complexes
de réir: Jaffart, J, et al.
Foilsithe / Cruthaithe: (2003)

Observing and modelling energetically close alpha- and beta-carbon-hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex
de réir: Jaffart, J, et al.
Foilsithe / Cruthaithe: (1998)

C-C Coupling Constants, J(CC), Are Reliable Probes for alpha-C-C Agostic Structures
de réir: Boulho, C, et al.
Foilsithe / Cruthaithe: (2009)

C-H bond activation of benzene by unsaturated η2-cyclopropene and η2-benzyne complexes of niobium.
de réir: Boulho, C, et al.
Foilsithe / Cruthaithe: (2010)

Tantalizing chemistry of the half-sandwich silylhydride complexes of niobium: identification of likely intermediates on the way to agostic complexes.
de réir: Nikonov, G, et al.
Foilsithe / Cruthaithe: (2003)

Stable formally zerovalent and diamagnetic monovalent niobium and tantalum complexes based on diazadiene ligands.
de réir: Daff, P, et al.
Foilsithe / Cruthaithe: (2002)

Rationalizing and Disrupting Fluxional Processes in Agostically Stabilized 14-Electron Alkyliridium Hydride Complexes
de réir: Phillips, N, et al.
Foilsithe / Cruthaithe: (2014)

Structure and bonding in a cyclobutyl tris(pyrazolyl)boratoniobium complex and the variation in agostic behaviour with ring size in the series Tp(Me2)NbCl(c-C(n)H(2n-1))(MeC[triple bond]CMe), n = 3-6.
de réir: Besora, M, et al.
Foilsithe / Cruthaithe: (2006)

Intramolecular C-C agostic complexes: C-C sigma interactions by another name.
de réir: Etienne, M, et al.
Foilsithe / Cruthaithe: (2014)

New complexity for aromatic ring agostic interactions.
de réir: Sajjad, M, et al.
Foilsithe / Cruthaithe: (2017)

Experimental and theoretical investigations of new dinuclear palladium complexes as precatalysts for the amination of aryl chlorides.
de réir: Christmann, U, et al.
Foilsithe / Cruthaithe: (2006)

Aromatic versus Benzylic CH Bond Activation of Alkylaromatics by a Transient eta(2)-Cyclopropene Complex
de réir: Boulho, C, et al.
Foilsithe / Cruthaithe: (2011)

Gold(I)-catalyzed intermolecular hydroalkoxylation of allenes: a DFT study.
de réir: Paton, R, et al.
Foilsithe / Cruthaithe: (2009)

A three-state model for the polymorphism in linear tricobalt compounds.
de réir: Pantazis, D, et al.
Foilsithe / Cruthaithe: (2006)

Bistability in metal cluster compounds
de réir: McGrady, J, et al.
Foilsithe / Cruthaithe: (2005)

On the nature of the bonding in 1:1 adducts of O2.
de réir: Pantazis, D, et al.
Foilsithe / Cruthaithe: (2003)

The role of substrate in unmasking oxyl character in oxomanganese complexes: the key to selectivity?
de réir: Sameera, WM, et al.
Foilsithe / Cruthaithe: (2008)

Alkyl dehydrogenation in a Rh(I) complex via an isolated agostic intermediate.
de réir: Chaplin, AB, et al.
Foilsithe / Cruthaithe: (2009)

Synthesis and computational studies of palladium(I) dimers Pd2X2((PBu2Ph)-Bu-t)(2) (X = Br, I): Phenyl versus halide bridging modes
de réir: Christmann, U, et al.
Foilsithe / Cruthaithe: (2006)

Biradical character in the ground state of [Mn@Si12](+): a DFT and CASPT2 study
de réir: Arcisauskaite, V, et al.
Foilsithe / Cruthaithe: (2016)

On the role of the indenyl effect in controlling intramolecular hydride transfer in iron carbonyl complexes
de réir: Ahmed, H, et al.
Foilsithe / Cruthaithe: (2008)

Hermitian symmetric DFT codes : a new class of complex DFT codes
de réir: Kumar, A. Anil, et al.
Foilsithe / Cruthaithe: (2013)

Experimental and DFT studies of cationic imido titanium alkyls: Agostic interactions and C-H bond and solvent activation reactions of isolobal analogues of group 4 metallocenium cations
de réir: Bolton, P, et al.
Foilsithe / Cruthaithe: (2006)

Structural studies of bulk to nanosize niobium oxides with correlation to their acidity.
de réir: Kreissl, H, et al.
Foilsithe / Cruthaithe: (2017)

Rhodium(III) complexes that contain Rh...C-C and Rh...C-H agostic bonds
de réir: Brayshaw, S, et al.
Foilsithe / Cruthaithe: (2006)

A re-evaluation of the two-step spin crossover in the trinuclear cation [Co3(dipyridylamido)4Cl2]+.
de réir: Pantazis, D, et al.
Foilsithe / Cruthaithe: (2008)

A re-evaluation of the two-step spin crossover in the trinuclear cation [Co3(dipyridylamido)4Cl2]+.
de réir: Pantazis, D, et al.
Foilsithe / Cruthaithe: (2008)

The role of transition metal ions in hydrogen bonded networks: A density functional molecular orbital theory study
de réir: McGrady, J, et al.
Foilsithe / Cruthaithe: (1996)

A rhodium complex with one Rh...C-C and one Rh...H-C agostic bond.
de réir: Brayshaw, S, et al.
Foilsithe / Cruthaithe: (2006)

Beta-agostic silylamido and silyl-hydrido compounds of molybdenum and tungsten.
de réir: Ignatov, S, et al.
Foilsithe / Cruthaithe: (2009)

Applications of vanadium, niobium, and tantalum complexes in organic and inorganic synthesis
de réir: Xu, Xinru, et al.
Foilsithe / Cruthaithe: (2023)

Titanium and niobium imido complexes derived from diamidoamine ligands.
de réir: Collier, P, et al.
Foilsithe / Cruthaithe: (2000)

LOW-VALENT NIOBIUM CHEMISTRY - SYNTHESIS OF BENT BIS-ARENE NIOBIUM ALKYL AND HALIDE-COMPLEXES, 1/2-SANDWICH MONO-ARENE NIOBIUM TERTIARY PHOSPHINE COMPOUNDS, AND RELATED STUDIES
de réir: Green, M, et al.
Foilsithe / Cruthaithe: (1989)

Superconductivity in niobium films.
de réir: Siuta, Vincent Paul.
Foilsithe / Cruthaithe: (2023)

A density functional study of oxygen activation by unsaturated complexes [M(bipy)(2)](2+), M = Cr and Fe.
de réir: Howe, P, et al.
Foilsithe / Cruthaithe: (2002)

Chasing the agostic interaction in ligand assisted cyclometallation reactions of palladium(ii)
de réir: Sajjad, M, et al.
Foilsithe / Cruthaithe: (2017)