Regression trees were built with an initial pool of 1085 molecular descriptors calculated by DRAGON software for 126 pyridinium bromides, to predict the melting point. A single tree was derived with 9 nodes distributed over 5 levels in less than 2 min showing very good correlation between the estimated and experimental values (R 5 0.933, RMS 5 12.61 uC). A number n of new trees were grown seque...

The ruthenium(II)-catalyzed sp3 C-H bond arylation of benzylic amines with aryl halides is reported. In the present method, aryl iodides and, more importantly, also the cheaper aryl bromides and aryl chlorides can be applied as aryl sources. Additionally, the method does not require elaborate manipulations in a glove box and can be carried out in simple screw cap vials. Potassium pivalate prove...

Orthorhombic [Pd(C,H8N2),Br2][Pd(C2H8N2)][C104]4, C8H32Br2Cl4N80 I6Pd2 , Mr = 890.42, crystallizes in space group Iba2, a = 9.651(2), b = 13.951(8), c 10.771(2) Ä, Z = 2, V = 1412.80 Ä, dc = 2.05 gem 3 , R = 0.0564 for 1545 unique reflections. Data collection: MoK a , A = 0.71069 Ä, room temperature. The structure is a typical Wolffram's Salt Analogue (WSA) with infinite stacks of planar [Pd(en...

In the present work, a series of new N’-[{5-(4-aryl) 1,3-thiazol-2yl}carbohydrazide-methyl]- 3(4-arylimino) indol-2-one analogs (5a-g) had heen synthesized from 3-(4-arylimino)-2-oxo- 1-indole-acetylthiosemicarbazide (4a-g) in ethanol, in the presence of phenacyl bromide or substituted phenacyl bromides. The compound 5e was characterized by its elemental analysis, IR, 1 HNMR and Mass Spectrosco...

Significant progress has been made in the direct arylation of simple arenes. A number of catalyst systems have been developed which enable the intramolecular direct arylation of aryl chlorides, bromides and iodides in high yield as well as conditions capable of achieving intermolecular direct arylation with simple arenes. This account describes recent progress by our group and others in the dev...

A method for the palladium-catalyzed arylation of α,β-unsaturated valerolactams is reported. This new protocol provides arylation products in yields up to 95% and is applicable to a wide array of aryl and heteroaryl bromides. The optimization, scope and limitations are described.

Suzuki-Miyaura coupling reactions are promoted by Pd complexes ligated with C₂-symmetric multi-dentate N-heterocyclic carbenes derived in situ from Pd(OAc)₂ and imidazolium salts. Good to excellent yields were obtained for aryl bromides as substrates. Turnover numbers of up to 10⁵ could be achieved with 5 × 10⁻⁴ mol% of Pd(OAc)₂/1 × 10⁻³ mol% NHC precatalyst in 24 h.