Self-association of diphenylpnictoginic acids in solution and solid state: covalent vs. hydrogen bonding

Abstract

Triphenylpnictogens were oxidazed to access diphenylpnictiogenic acids Ph2XOOH (X = P, As, Sb, Bi). It was shown that oxidation with chloramine-T does not lead to the cleavage of a C–pnictogen...

Fusing Bismuth and Mercaptocarboranes: Design and Biological Evaluation of Low‐Toxicity Antimicrobial Thiolato Complexes

“…Reaction times refer to hold times at the selected set temperature, not to total irradiation times. Triphenylbismuth [81] and the mercaptocarboranes L1-L5 [62][63][64]82] were prepared according to known literature procedures. The biological tests were performed using commercially available Mueller Hinton broth 2 (MHB2, Merck Millipore, Art.…”

Non-covalent interactions in the glutathione peroxidase active center and their influence on the enzyme activity

“…The hybrid functional B3LYP is widely used for systems with non-covalent interactions and in our previous work, it has been proven to be a productive functional suitable for most types of calculations (geometry optimization, vibrational frequencies, NMR parameters, etc.). [23][24][25] The dispersion correction D3BJ was used to improve the accuracy of the electron shell description for a system with a number of weak non-covalent interactions. [26][27][28] As an initial guess for geometry equilibration, the available X-ray structure for the GPx-1 enzyme (PDB ID: 1GP1) 4 was used.…”

“Buttressing Effect” in the Halogen‐Lithium Exchange in ortho‐Bromo‐N,N‐dimethylanilines and Related Naphthalenes

“…For example, the halogen substitution in 4‐bromo‐ N,N ‐dimethylaniline requires a higher temperature and longer exposure time in comparison with 2‐bromo isomer, due to the electronic “resistance” provided by the conjugation of the NMe 2 group with the aromatic ring (Scheme 1b) [3,21,22] . This conjugation can also serve as a driving force for regioselectivity: being generally not noticeable for small molecules, it strongly manifests itself in rigid structures like naphthalenediamine 1 , forcing the halogen‐lithium exchange towards the product with the best conjugation, even though it means a poor saturation of the lithium coordination sphere via intramolecular interactions (Scheme 1c) [23] …”

“…[3,21,22] This conjugation can also serve as a driving force for regioselectivity: being generally not noticeable for small molecules, it strongly manifests itself in rigid structures like naphthalenediamine 1, forcing the halogen-lithium exchange towards the product with the best conjugation, even though it means a poor saturation of the lithium coordination sphere via intramolecular interactions (Scheme 1c). [23] Finally, steric strain plays a key role in the halogen-lithium exchange. It is especially pronounced in the naphthalene series where rigidity of the fused aromatic system significantly elevates the impact of steric repulsion.…”