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Full-Text Articles in Chemistry
1. Dft-Guided Discovery Of Hybrid Catalysts For C-C Bond Formation; 2. Synthesis Of A Reported Pdi Inhibitor, Eric Greve
1. Dft-Guided Discovery Of Hybrid Catalysts For C-C Bond Formation; 2. Synthesis Of A Reported Pdi Inhibitor, Eric Greve
Dissertations (1934 -)
1. Dual amine/pi Lewis acid catalyst systems have been reported for intramolecular direct additions of aldehydes/ketones to unactivated alkynes and occasionally alkenes, but related intermolecular reactions are rare. We reasoned that bulky metal ligands and bulky amine catalysts could minimize catalyst poisoning and could facilitate certain examples of direct intermolecular additions of unactivated aldehydes/ketones to alkenes/alkynes. Density Functional Theory (DFT) ground state calculations on putative catalytic intermediates for alkyne versus organocatalyst complexation to the -acid, and also the key carbon-carbon bond formation were used to prioritize ligand/organocatalyst combinations. Our calculations suggested that PyBOX-Pt(II) catalysts for alkene/alkyne activation could be combined …
Hybrid Metal/Covalent Organic Frameworks For Solar Fuel Conversion, Sizhuo Yang
Hybrid Metal/Covalent Organic Frameworks For Solar Fuel Conversion, Sizhuo Yang
Dissertations (1934 -)
Due to the harsh environment issues such as air pollution and global warming and global energy crisis raised by using fossil fuels, it is urgent to find an alternative sustainable energy source. How to utilize solar energy-the most clean and abundant energy source on earth is challenging. Convert solar energy to clean fuel energy like H2 or hydrocarbons is ideal energy conversion strategy. Thus, design new materials for hydrogen generation or CO2 reduction have attract researcher’s attention.The present study focuses on two types of materials of interest, the first of which is Metal Organic Frameworks (MOFs), including enhancing the …
Theoretical And Experimental Investigation Of Non-Covalent Interactions In S-Nitrosothiols And Thio-Carboxylic Acids, Niloufar Hendinejad
Theoretical And Experimental Investigation Of Non-Covalent Interactions In S-Nitrosothiols And Thio-Carboxylic Acids, Niloufar Hendinejad
Dissertations (1934 -)
S-Nitrosothiols (RSNOs) are ubiquitous biomolecules whose chemistry is tightly controlled in unknown. In this work, we demonstrate, using high-level ab initio and DFT calculations, the ability of RSNOs to participate in intermolecular interactions with electron pair donors/Lewis bases (LBs) via a σ-hole, a region of positive electrostatic potential on the molecular surface at the extension of the N–S bond. Analysis of the nature of the intermolecular interactions in σ-hole bound RSNO-LB complexes shows the dominant role of electrostatic and dispersion interactions. Importantly, σ-hole binding is able to modulate the properties of RSNOs by changing the balance between two chemically opposite …