Development of 1,2,3-triazole hybrids as multi-faced anticancer agents co-targeting EGFR/mTOR pathway and tubulin depolymerization

Bioorganic Chemistry, Journal Year: 2025, Volume and Issue: 156, P. 108153 - 108153

Published: Jan. 11, 2025

Language: Английский

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Definition of the Halogen Bond (IUPAC Recommendations 2013): A Revisit

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(13), P. 5494 - 5525

Published: June 24, 2024

This Article revisits the "Definition of Halogen Bond (IUPAC Recommendations 2013)" [Desiraju, G. R. Pure Appl. Chem. 2013, 85 (8), 1711–1713], recommendations that fail to include fundamental, underlying concept (electrophilic) σ- and p-/π-hole theory orbital-based charge transfer interactions accompany halogen bond formation. An electrophilic σ-hole, or p-/π-hole, is an electron-density-deficient region positive polarity (and potential) on electrostatic surface side along, orthogonal to, a covalently bonded in molecular entity leads development noncovalent interaction─a bond─when close proximity electron-density-rich nucleophilic same another identical different entity, with which it interacts. re-examines characteristic features lists wide variety donors acceptors participate bonding. We add caveats are essential for identifying bonding chemical systems, necessary appropriate use terminologies involved. Illustrative examples systems feature inter- intramolecular bonds other crystalline phase given, together case study some dimer using first-principles calculations. also point out π-hole/belt (or p-hole/belt) may develop derivative halogenated molecules be prone forming when nucleophiles similar entity.

Language: Английский

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Halogen Bonds Formed by Halogen’s p/π-Hole in Molecules Help Shape Crystalline Materials

Crystal Growth & Design, Journal Year: 2025, Volume and Issue: unknown

Published: April 24, 2025

Language: Английский

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Study of the Electronic Structure of Coronene Doped with Nitrogen Atoms and Its Effect on CO₂ Capture

ACS Omega, Journal Year: 2025, Volume and Issue: 10(16), P. 16559 - 16578

Published: April 16, 2025

Climate change is a serious global problem. CO2 of paramount importance in mitigating this environmental Understanding the interaction with functionalized carbon structures essential for designing new materials to aid efficiently capturing CO2. In work, between dioxide (CO2) and coronene models, simulating graphene asphaltene moiety, was studied through DFT (CAM-B3LYP-D3) DLPNO-CCSD(T) methods investigate effect nitrogen doping two arrangements. Aromaticity, electronic, topological properties were evaluated using HOMA, HOMO-LUMO gap, QTAIM, NCI methods. The results show that adsorption molecule dependent on position heteroatom governed by noncovalent interactions, such as van der Waals hydrogen bonds. CO2/N-coronene complex pyridinic-N stabilized due unconventional bonds parallel aromatic π system. We hope present can help synthesis inhibitors precipitation better systems capture.

Language: Английский

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π-Hole Halogen Bonds Are Sister Interactions to σ-Hole Halogen Bonds

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 9, 2024

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