Quantification of Steric Effects in Organometallic Chemistry

White, David P.; Coville, Neil J.

doi:10.1016/s0065-3055(08)60390-1

Cited by 140 publications

(104 citation statements)

References 138 publications

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“…The Li-Br exchange reaction was particularly facile and readily took place at temperature as low as −90 • C, and subsequent reaction with 1,2-bis(dichlorophosphino)ethane gave the crown ether modified diphosphines. Since the lithiated crown ethers are thermally unstable, it is necessary to keep the temperature below −90 • C during the addition of n BuLi and Cl 2 …”

Section: Synthesismentioning

confidence: 99%

Synthesis, luminescence and ion-binding properties of palladium(ii) complexes with 1,2-bis[di(benzo-15-crown-5)phosphino]ethane (dbcpe)

Cheng

Zhu

et al. 2006

Dalton Trans.

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A series of palladium(II) complexes with 1,2-bis[di(benzo-15-crown-5)phosphino]ethane ligand (dbcpe), [Pd(dbcpe)X 2 ] (X = Cl 1, Br 2 and I 3), have been successfully synthesised and characterised. The X-ray crystal structure of dbcpe has also been determined. The cation-binding properties of the complexes have been studied and the stability constants with alkali metal cations determined. The crown-free analogue of dbcpe, 1,2-bis[bis(3,4-dimethoxyphenyl)phosphino]ethane (ddmppe), and the related complexes have also been prepared and comparison studies have been made.

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Section: Synthesismentioning

confidence: 99%

Synthesis, luminescence and ion-binding properties of palladium(ii) complexes with 1,2-bis[di(benzo-15-crown-5)phosphino]ethane (dbcpe)

Cheng

Zhu

et al. 2006

Dalton Trans.

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“…These elaborations include mathematical methods, [24,25] calculations based on X-ray structural data, [17,[26][27][28] and solid cone angle measures. [29][30][31][32][33][34][35][36][37][38] White et al wrote a program (Steric®) for calculating the steric size of molecules around a point (e.g. the metal atom) or by projection on a directional area (e.g.…”

Section: D-descriptorsmentioning

confidence: 99%

In Silico Design in Homogeneous Catalysis Using Descriptor Modelling

Burello

Rothenberg

2006

IJMS

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This review summarises the state-of-the-art methodologies used for designing homogeneous catalysts and optimising reaction conditions (e.g. choosing the right solvent). We focus on computational techniques that can complement the current advances in highthroughput experimentation, covering the literature in the period 1996-2006. The review assesses the use of molecular modelling tools, from descriptor models based on semiempirical and molecular mechanics calculations, to 2D topological descriptors and graph theory methods. Different techniques are compared based on their computational and time cost, output level, problem relevance and viability. We also review the application of various data mining tools, including artificial neural networks, linear regression, and classification trees. The future of homogeneous catalysis discovery and optimisation is discussed in the light of these developments.

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“…In traditional organic chemistry this issue has a long history and protocols for quantitative separation of the effects are available, [1][2][3][4] however, in organometallic chemistry a general and unequivocal approach still needs to be developed. 5,6 The importance of steric effects in organosilicon chemistry has always been stressed [7][8][9][10] and several attempts of quantitative description of the effects have been done. 8,[10][11][12][13][14] Effects of aliphatic substituents on the reactivity of organosilicon compounds have been described since long with the Taft equation (Eq.1), 8,10 where the two last terms express the independent contributions from polar (inductive) and steric effects respectively.…”

Section: Introductionmentioning

confidence: 99%

Steric effects of alkyl substituents in silicon chemistry

Ploom¹,

Panov²,

Tuulmets³

2006

Arkivoc

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Reactivity data for a number of reactions taking place at Si atoms in organosilicon compounds containing a variety of alkyl groups have been examined for statistical correlations with steric parameters. Four practically equivalent sets of parameters are now available for quantitative description of steric effects of alkyl substituents in organosilicon compounds. Alkyl substituents contribute to the reactivity exclusively with their steric effects. Steric effects in silicon compounds are additive.

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Quantification of Steric Effects in Organometallic Chemistry

Cited by 140 publications

References 138 publications

Synthesis, luminescence and ion-binding properties of palladium(ii) complexes with 1,2-bis[di(benzo-15-crown-5)phosphino]ethane (dbcpe)

Synthesis, luminescence and ion-binding properties of palladium(ii) complexes with 1,2-bis[di(benzo-15-crown-5)phosphino]ethane (dbcpe)

In Silico Design in Homogeneous Catalysis Using Descriptor Modelling

Steric effects of alkyl substituents in silicon chemistry

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