A5030872628- Crystallography and molecular interactions
- Inorganic Fluorides and Related Compounds
- Ionic liquids properties and applications
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Molecular Sensors and Ion Detection
- Chemical Thermodynamics and Molecular Structure
- Crystallization and Solubility Studies
- Luminescence and Fluorescent Materials
- Metal-Organic Frameworks: Synthesis and Applications
- Crystal structures of chemical compounds
- Advancements in Battery Materials
- Catalysis and Oxidation Reactions
- Organic and Molecular Conductors Research
- Tribology and Wear Analysis
- MXene and MAX Phase Materials
- Metal and Thin Film Mechanics
- Advanced Photocatalysis Techniques
- Molecular Junctions and Nanostructures
- Surface Chemistry and Catalysis
- Polydiacetylene-based materials and applications
- Quantum Dots Synthesis And Properties
- Advanced Battery Materials and Technologies
- Photochemistry and Electron Transfer Studies
- Free Radicals and Antioxidants
Dalian University of Technology
2024
East China University of Science and Technology
2014-2023
Nanjing University of Posts and Telecommunications
2023
Guizhou Normal University
2023
State Key Laboratory of Chemical Engineering
2011-2022
Chinese Academy of Sciences
2001-2021
Ningbo Institute of Industrial Technology
2021
Third Affiliated Hospital of Sun Yat-sen University
2017-2018
Sun Yat-sen University
2017-2018
Qufu Normal University
2016
Although recognized in small molecules for quite some time, the implications of halogen bonding biomolecular systems are only now coming to light. In this study, several proteins complex with halogenated ligands have been investigated by using a two-layer QM/MM ONIOM methodology. all cases, halogen−oxygen distances shown be much less than van der Waals radius sums. Single-point energy calculations unveil that interaction becomes comparable magnitude classical hydrogen bonding. Furthermore,...
Halogenation is an important approach in lead optimization for drug development and about half of the molecules used high-throughput screening are halogenated. However, there neither a suitable theoretical algorithm evaluating interaction between halogen atoms ligand its target protein nor detailed understanding how atom interacts with electron-rich or groups residues binding pocket. In this Perspective, we concentrate on nonbonding interactions halogens from both crystallographic data...
Halogen bond has attracted a great deal of attention in the past years for hit-to-lead-to-candidate optimization aiming at improving drug-target binding affinity. In general, heavy organohalogens (i.e., organochlorines, organobromines, and organoiodines) are capable forming halogen bonds while organofluorines not. order to explore possible roles that could play beyond affinity, we performed detailed database survey quantum chemistry calculation with close paid (1) change ratio along drug...
Halogen bonding, a specific intermolecular noncovalent interaction, plays crucial roles in fields as diverse molecular recognition, crystal engineering, and biological systems. This paper presents an ab initio investigation of series dimeric complexes formed between bromobenzene several electron donors. Such small model systems are selected to mimic halogen bonding interactions found within structures well molecules. In all cases, the distances shown be equal or below sums van der Waals...
For proof-of-concept of halogen bonding in drug design, a series halogenated compounds were designed based on lead structure as new inhibitors phosphodiesterase type 5. Bioassay results revealed good correlation between the measured bioactivity and calculated bond energy. Our X-ray crystal structures verified existence predicted bonds, demonstrating that is an applicable tool design should be routinely considered optimization.
A systematic study of halogen bonding interactions in gas phase and solution was carried out by means quantum chemical DFT/B3LYP method. Three solvents with different polarities (chloroform, acetone, water) were selected, solvation effects considered using the polarized continuum model (PCM). For charged halogen-bonded complexes, strength tends to significantly weaken solution, a concomitant elongation intermolecular distances. neutral systems, bond distances are shown shorten interaction...
The hydrogen bond acceptor capability of halogens has long been underappreciated in the field biology. In this work, we have surveyed structures protein complexes with halogenated ligands to characterize geometrical preferences C-X...H contacts and contributions such interactions protein-ligand binding affinity. Notably, F...H biomolecules exhibit a remarkably different behavior as compared three other kinds X...H (X = Cl, Br, I) interactions, which rationalized by means ab initio...
Energetic effects between halogen bonds and anion-π or lone pair-π interactions have been investigated by means of ab initio MP2 calculations. 1,4-diiodo-perfluorobenzene, a very effective building block for crystal engineering based on bonding, is selected in this work both as electron-deficient π aromatic ring bond donor. Additive diminutive are observed when anion-π/lone coexist the same complex, which can be ascribed to direction charge transfer two interactions. These analyzed detail...
A new turn-on fluorescent chemosensor, DPPL1, was rationally designed and synthesized based on diketopyrrolopyrrole (DPP), which presented high sensitivity selectivity for Zn2+. Specifically, DPPL1 a large emission enhancement 70 nm blue-shift upon Zn2+ binding. 1H NMR titrations, studies into the pH effects DFT calculations further proved that this phenomenon due to both photo-induced electron transfer (PET) intra-molecular charge (ICT) processes. More importantly, successfully used imaging...
Energy-structure-function (ESF) maps can aid the targeted discovery of porous molecular crystals by predicting stable crystalline arrangements along with their functions interest. Here, we compute ESF for a series rigid molecules that comprise either triptycene or spiro-biphenyl core, functionalized six different hydrogen-bonding moieties. We show positioning sites, as well number, has profound influence on shape resulting maps, revealing promising structure-function spaces future...
According to our survey of the Cambridge Structural Database (CSD), a great number crystal structures, in which halogen bonds and aromatic stacking interactions are present play an important role packing, have been extracted. In this work, ab initio calculations at MP2 level theory were performed investigate mutual influence between π–π interactions. Different energetic effects observed studied complexes where two kinds noncovalent coexist, can be rationalized by direction charge transfer...
In recent years, several novel halogenated liquids with characteristics of ionic (ILs) were reported. To explore their performance in the absorption CO2, this work, quantum chemical calculations at DFT level have been carried out to investigate halogen bonding interactions between experimentally available brominated ion pairs and CO2 molecules. It is shown that, as compared B3LYP, functional PBE yields geometrical energetic data more close those MP2 for cation−CO2 systems. The cation ILs...
Abstract The random distribution of graphene in epoxy matrix hinders the further applications graphene-epoxy composites field tribology. Hence, order to fully utilize anisotropic properties graphene, highly aligned (AGEC) with horizontally oriented structure have been fabricated via an improved vacuum filtration freeze-drying method. frictional tests results indicated that wear rate AGEC slowly increased from 5.19×10 −6 mm 3 /(N·m) 2.87×10 −5 increasing normal load 2 10 N, whereas friction...
The 10 000× wear resistance improvement of PTFE by a trace amount nanofillers has been heavily studied in the past decade and attributed to moisture-dependent, mechanochemical formation adherent carboxylate salt-rich transfer films. However, debates still exist on role fillers reduction. Based experimental computational studies selected nanocomposites, we proposed that (1) filler-driven polymer defluorination was first key step mechanochemistry; (2) effective wear-reducing lowered energy...
The development of high-contrast stimulus-responsive materials with excited triplet emission is great significance for anti-counterfeiting, sensor and memory applications, but remains a challenge. Here, we report strategy the rational design phenothiazine derivatives triplet-related dual emissions mechanochromism guided by Polymorph Prediction. designed have characters simple structures, facile synthetic procedure, good crystalline nature. We found that crystals those potential to form both...