A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

Ehlers, Andreas W.; Böhme, Marlis; Dapprich, Stefan; Gobbi, A.; Höllwarth, A.; Jonas, Volker; Köhler, Klaus; Stegmann, Ralf; Veldkamp, Achim; Frenking, Gernot

doi:10.1016/0009-2614(93)80086-5

Cited by 2,046 publications

(1,684 citation statements)

References 19 publications

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“…105 Geometry optimizations were performed with B3LYP. [114][115][116] The LANL2DZ basis set [117][118][119] with ECP was used for Fe, and the 6-31G(d) basis set [120][121][122] was used for other atoms. Frequency analysis was conducted at the same level of theory to verify that the stationary points are minima or saddle points.…”

Section: Methodsmentioning

confidence: 99%

A Comparison of Gallium and Indium Alkoxide Complexes as Catalysts for Ring-Opening Polymerization of Lactide

et al. 2017

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ABSTRACT:The synthesis, characterization, and reactivity of an aluminum alkoxide complex supported by a ferrocene-based ligand, (thiolfan*)Al(O t Bu) (1 red , thiolfan* = 1,1'-di(2,4-di-tert-butyl-6-thiophenoxy)ferrocene), are reported. The homopolymers of L-lactide (LA), ε-caprolactone (CL), δ-valerolactone (VL), cyclohexene oxide (CHO), trimethylene carbonate (TMC), and their copolymers were obtained in a controlled manner by using redox reagents. Detailed DFT calculations and experimental studies were performed to investigate the mechanism. Mechanistic studies show that after the insertion of the first monomer, the coordination effect of the carbonyl group, which has usually been ignored in previous reports, can significantly change the energy barrier of the propagation steps, thus playing an important role in polymerization and copolymerization processes.

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Section: Methodsmentioning

confidence: 99%

A Comparison of Gallium and Indium Alkoxide Complexes as Catalysts for Ring-Opening Polymerization of Lactide

et al. 2017

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“…Computational details: All calculations were performed with the GAUSSIAN 09 software package [40] using the B3LYP gradient-corrected exchange−correlation functional [41] in combination with the LanL2TZ basis set [42] augmented with an f-polarization function [43] for Mo and the standard 6-31G(d,p) basis set [44] for the remaining elements. The geometry optimizations were carried out without symmetry constrains.…”

Section: Synthesis Of [(η 5 :κN-c5h4nch2c5h4)mo(co)2(py)][bf4] (12)mentioning

confidence: 99%

Indenyl Compounds with Constrained Hapticity: The Effect of Strong Intramolecular Coordination

Mrózek¹,

Vinklárek²,

Růžičková³

et al. 2016

Eur J Inorg Chem

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A series of cyclopentadienyl and indenyl molybdenum(II) compounds with intramolecularly coordinated pyridine arm, including scorpionate-like species bearing two irreversibly coordinated arms on indenyl core, was synthesized and characterized. All presented structural types were confirmed by X-ray diffraction analysis. Due to π-basicity of pyridine, the intramolecular interaction is considerably stronger than in case of analogous species bearing tertiary amines in the side chain. Although the starting compounds for syntheses are isostructural, the reaction outcomes differ considerably. The cyclopentadienyl precursor gives a pentacoordinated η 5 :κN-compound while the indenyl analogue produces a hexacoordinated species with unprecedented η 3 :κN-coordination mode of the indenyl ligand representing an unusual example of so-called indenyl effect. The unusually high stability of η 3 :κN-coordination compounds toward η 3 to η 5 haptotropic rearrangement was clarified by theoretical calculations. As the strong intramolecular interaction prevents rotation of indenyl, it cannot reach a conformation suitable for η 3 to η 5 rearrangement. As a result, the low hapticity is effectively locked.

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“…16 The LANL2DZ (Los Alamos effective core potential double-ζ) basis set, together with polarization functions, 17 were employed for the heavy atoms, viz., Os, P, As, Sb and Bi; the 6-311+G(2d,p) basis set was used for all the other atoms. Spin-restricted calculations were used for geometry optimization, and harmonic frequencies were then calculated to characterize the stationary points as equilibrium structures with all real frequencies, and to evaluate zeropoint energy (ZPE) corrections.…”

Section: Computational Studiesmentioning

confidence: 99%

Os3(CO)11(BiPh3): The missing link in osmium–bismuth cluster chemistry

Leong

2015

Journal of Organometallic Chemistry

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A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu

Cited by 2,046 publications

References 19 publications

A Comparison of Gallium and Indium Alkoxide Complexes as Catalysts for Ring-Opening Polymerization of Lactide

A Comparison of Gallium and Indium Alkoxide Complexes as Catalysts for Ring-Opening Polymerization of Lactide

Indenyl Compounds with Constrained Hapticity: The Effect of Strong Intramolecular Coordination

Os3(CO)11(BiPh3): The missing link in osmium–bismuth cluster chemistry

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