Two rhodium complexes with a triphenylene-based tris-NHC have been fully characterized. DFT and electrochemical studies suggest that the electronic communication between the metals is very weak, and that the electron donating properties of the ligand are very similar to those shown by its benzimidazolylidene analogue.
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http://dx.doi.org/10.1039/c3cc44109a | DOI Listing |
Chemistry
September 2024
Department of Chemistry, University of Pavia, 27100, Pavia, Italy.
Nano Lett
July 2024
Center of Single-Molecule Sciences, Institute of Modern Optics, Frontiers Science Center for New Organic Matter, Tianjin Key Laboratory of Micro-scale Optical Information Science and Technology, College of Electronic Information and Optical Engineering, Nankai University, 38 Tongyan Road, Jinnan District, Tianjin 300350, People's Republic of China.
Heterogeneous interfaces in most devices play a key role in the material performance. Exploring the atomic structure and electronic properties of metal-molecule interfaces is critical for various potential applications, such as surface sensing, molecular recognition, and molecular electronic devices. This study unveils a ubiquitous interfacial stereoelectronic effect in conjugated molecular junctions by combining first-principles simulation and scanning tunneling microscopy break junction technology.
View Article and Find Full Text PDFJ Org Chem
April 2016
Brock University, 1812 Sir Isaac Brock Way, St. Catharines, ON, L2S 3A1 Canada.
The role of cooperative effects arising from noncovalent attractive interactions as a vital factor governing stereoinduction in chiral H-bond catalyzed aza-Henry reactions is reported. Supporting this finding were density functional theory (DFT) calculations which revealed a shape and size dependency existed between the catalyst and substrates that when matched lead to high enantioselectivity, as reflected by favorable activation parameters. Associated with optimal catalyst and substrate pairing were a closed catalytic binding pocket and a synclinal orientation of the substrates that reinforced favorable stereoelectronic effects and dispersive type forces.
View Article and Find Full Text PDFJ Am Chem Soc
September 2015
Department of Chemistry, Columbia University, New York, New York 10027, United States.
While the electrical conductivity of bulk-scale group 14 materials such as diamond carbon, silicon, and germanium is well understood, there is a gap in knowledge regarding the conductivity of these materials at the nano and molecular scales. Filling this gap is important because integrated circuits have shrunk so far that their active regions, which rely so heavily on silicon and germanium, begin to resemble ornate molecules rather than extended solids. Here we unveil a new approach for synthesizing atomically discrete wires of germanium and present the first conductance measurements of molecular germanium using a scanning tunneling microscope-based break-junction (STM-BJ) technique.
View Article and Find Full Text PDFProtein Sci
March 2014
Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin.
The folding of proteins is directed by a variety of interactions, including hydrogen bonding, electrostatics, van der Waals' interactions, and the hydrophobic effect. We have argued previously that an n→π* interaction between carbonyl groups be added to this list. In an n→π* interaction, the lone pair (n) of one carbonyl oxygen overlaps with the π* antibonding orbital of another carbonyl group.
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