Erratum to: The catalytic effect of Al-KIT-5 and KIT-5-SO3H on the conversion of fructose to 5-hydroxymethylfurfural

Research on Chemical Intermediates -     

Effects of length and number of aromatic rings in carboxylic acid ligands on structure and optical properties of lead(II) coordination polymers

Research on Chemical Intermediates - To systematically examine the effects of the length and number of aromatic rings in carboxylic acid ligands on the structure and properties of lead(II)...     

Toward a practical and waste-free synthesis of thioureas in water

An operationally simple and entirely green protocol for the synthesis of thiourea derivatives by the reaction of carbon disulfide with primary amines in pure water is developed. This reaction is a highly atom-economic process for production of highly pure, hindered thioureas without any catalyst and tedious work-up.     

Scission of Carbon Monoxide Using TaR3, R=(N(tBu)Ph) or OSi(tBu)3: A DFT Investigation

The experimentally known reduction of carbon monoxide using a 3‐coordinate [Ta(silox)₃] (silox=OSi(tBu)₃) complex initially forms a ketenylidene [(silox)₃Ta? CCO], followed by a dicarbide [(silox)₃Ta? CC? Ta(silox)₃] structure. The mechanism for this intricate reaction has finally been revealed by using density functional theory, and importantly a likely structure for the previously unknown intermediate [(silox)₃Ta? CO]₂ has been identified. The analysis of the reaction pathway and the numerous intermediates has also uncovered an interesting pattern that results in CO cleavage, that being scission from a structure of the general form [(silox)₃Ta? C_nO] in which n is even. When n is odd, cleavage cannot occur. The mechanism has been extended to consider the effect of altering both the metal species and the ligand environment. Specifically, we predict that introducing electron‐rich metals to the right of Ta in the periodic table to create mixed‐metal dinuclear intermediates shows great promise, as does the ligand environment of the Cummins‐style 3‐coordinate amide structure. This latter environment has the added complexity of improved electron donation from amide rotation that can significantly increase the reaction exothermicity.     

Fractional Nambu Mechanics

The fractional generalization of Nambu mechanics is constructed by using the differential forms and exterior derivatives of fractional orders. The generalized Pfaffian equations are obtained and one example is investigated in details. On leave of absence from Institute of Space Sciences, P.O. Box, MG-23, 76900, Magurele-Bucharest, Romania.     

(2‐Aminopyrimidine‐κN1)aqua(pyridine‐2,6‐dicarboxylato‐κ3O2,N,O6)copper(II): X‐ray and DFT calculated structure

In the title compound, [Cu(C₇H₃N₂O₄)(C₄H₅N₂)(H₂O)], (I), pyridine‐2,6‐dicarboxylate (pydc²⁻), 2‐aminopyrimidine and aqua ligands coordinate the Cu^II centre through two N atoms, two carboxylate O atoms and one water O atom, respectively, to give a nominally distorted square‐pyramidal coordination geometry, a common arrangement for copper complexes containing the pydc²⁻ ligand. Because of the presence of Cu...X_bridged contacts (X = N or O) between adjacent molecules in the crystal structures of (I) and three analogous previously reported compounds, and the corresponding uncertainty about the effective coordination number of the Cu^II centre, density functional theory (DFT) calculations were used to elucidate the degree of covalency in these contacts. The calculated Wiberg and Mayer bond‐order indices reveal that the Cu...O contact can be considered as a coordination bond, whereas the amine group forming a Cu...N contact is not an effective participant in the coordination environment.