What governs nitrogen configuration in substituted aminophosphines?
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Long-range bonding interactions were evaluated using variable-temperature NMR spectroscopy and suitable 2'-CH2X-substituted phenylpyridines (X = Me, NMe2, OMe, F). It was found that the arylpyridyl rotational barriers were lower when electronegative atoms ...
We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a str ...
A series of p-cymene ruthenium dichloro complexes containing isonicotinic ester ligands, [(arene) RuCl2NC5H4-4-COO-C6H4-p-O-(CH2)(n)-CH3] (n = 1: 1, n = 3: 2, n = 5: 3, n = 7:4, n = 9: 5, n = 11: 6, n = 13: 7, n = 15: 8), were prepared from p-cymene ruthen ...
Density functional theory-based calculations of the (10,0) zigzag single-walled carbon nanotube with hydrogen chemisorbed exohedrally show that electron pairing and strain minimization lead hydrogen atoms to cluster and preferentially sit in axial configur ...
The geometric and electronic structure of two structurally similar metal organic networks grown on the Au(111) surface is investigated by scanning tunnelling microscopy (STM) and spectroscopy (STS) combined with density functional theory (DFT) calculations ...
The kinetics and oxidation products (OPs) of tramadol (TRA), an opioid, were investigated for its oxidation with ferrate (Fe(VI)) and ozone (O-3). The kinetics could be explained by the speciation of the tertiary amine moiety of TRA, with apparent second-o ...
Trimethyl (1), tributyl (2), and triphenyl tin (3) derivatives of sodium (R)-4-((3R, 5R, 8R, 9S, 10S, 12S, 13R, 14S, 17R)-3,12-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a] phenanthren-17-yl)pentanoate (sodium deoxycholate) were synthesized by re ...
This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...
Tungsten plate was exposed in the TEXTOR tokamak during nitrogen-assisted discharges. In order to determine material mixing on tungsten, the plate was examined ex situ with ion beam analysis techniques including time-of-flight heavy ion elastic recoil dete ...
Molecular self-assembly at metal surfaces has been recognized as an efficient strategy to create supramolecular nanoarchitectures with promising functionalities. The focus of this thesis lies on the strong electron accepting molecule 7,7,8,8-tetracyanoquin ...