Metal and ancillary ligand structural effects on ethylene insertion processes at cationic group 4 centers. A systematic, comparative quantum chemical investigation at various ab initio levels

Organometallics

Volumn 20, Issue 19, 2001, Pages 4006-4017

  Lanza, Giuseppe ^a   Fragalà, Ignazio L ^b   Marks, Tobin J ^c  

^a UNIVERSITY OF BASILICATA   (Italy)

^b UNIVERSITY OF CATANIA   (Italy)

^c NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANCILLARY LIGAND STRUCTURAL EFFECTS; ELECTRON CORRELATION EFFECTS; ETHYLENE INSERTION PROCESS;

CATALYSIS; CATALYSTS; CHEMICAL ACTIVATION; CHEMICAL BONDS; ELECTRONIC STRUCTURE; ENTHALPY; NUMERICAL ANALYSIS; PERTURBATION TECHNIQUES; PHASE TRANSITIONS; POLYMERIZATION; POSITIVE IONS; QUANTUM THEORY;

ORGANOMETALLICS;

EID: 0035904253     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om0102899     Document Type: Article

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104. + product at the MP2 level is -1352.2270 hartrees, while that reported in ref 6c is -1351.2652 hartrees.
105. 6c to limit the geometry optimization. Owing to the very flat potential energy surface along the C(1)-C(13) reaction coordinate, high accuracy is necessary to locate minima or maxima. In fact, Alhrichs et al. observed that gradients initially decrease, become very small around 2.45 Å, and subsequently increase until the final product is formed (see Table 3 of ref 6c). It is likely that the very weak π-complex was not detected.
106. + is closer to the DZV/HF results than that obtained at the DZV/MP2 level: Ti-C(1) = 2.10 Å, C(1)-H(1) = 1.10 Å, C(1)-H(2) = 1.09 Å, C(1)-H(3) = 1.10 Å, Ti-C(1) = 104.9°, Ti-C(1) - H(2) = 113.6, Ti-C(1)-H(3) = 110.7°, and θ = 0.7°. The reduced α-agostic interactions on passing from MP2- to MP3-optimized structures should increase the energetic barrier for ethylene insertion.
107. + cation: DZV/MP2 Ti-C(1) = 2.11 Å; C(1)-H(1) = 1.10 Å; C(1)-H(2) = 1.12 Å; C(1)-H(3) = 1.10 Å; Ti-C(1)-H(1) = 113.7°; Ti-C(1)-H(2) = 93.7°; Ti-C(1)-H(3) = 121.4°; θ = 57.0°. DZP/MP2 Ti-C(1) = 2.09 Å; C(1)-H(1) = 1.09 Å; C(1)-H(2) = 1.11 Å; C(1)-H(3) = 1.09 Å; Ti-C(1)-H(1) = 112.8°; Ti-C(1)-H(2) = 93.1°; Ti-C(1)-H(3) = 123.6°; θ = 58.8°.