In Situ Construction of Anode–Molecule Interface via Lone‐Pair Electrons in Trace Organic Molecules Additives to Achieve Stable Zinc Metal Anodes
Sign Up to like & getrecommendations! Published in 2023 at "Advanced Energy Materials"
DOI: 10.1002/aenm.202300550
Abstract: The practical application of aqueous zinc batteries (AZBs) is significantly limited by the poor reversibility of the zinc anodes, including rampant dendrite growth and severe interfacial side‐reactions. Herein, trace hexamethylenetetramine (HMTA) additive with a lone‐pair‐electron… read more here.
Keywords: molecule interface; lone pair; zinc; interface ... See more keywords
Electrostatics for probing lone pairs and their interactions
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25082
Abstract: The value of the molecular electrostatic potential minimum (Vmin) and its topographical features (position, as well as the eigenvalues and eigenvectors of the corresponding Hessian matrix) are recently proposed as the criteria for characterizing a… read more here.
Keywords: lone; lone pair; electrostatics; electrostatics probing ... See more keywords
Tuning aerogen bonds via anion-π or lone pair-π interaction: a comparative ab initio study
Sign Up to like & getrecommendations! Published in 2017 at "Structural Chemistry"
DOI: 10.1007/s11224-017-0949-4
Abstract: Using ab initio calculations, cooperative effects between aerogen-bonding and anion-π or lone pair-π interaction is studied in some model complexes. A detailed analysis of the structure, interaction energy, and bonding properties is performed on these… read more here.
Keywords: anion lone; lone pair; interaction;
Identification of the consequences of Pb-O chemical bond modification, Pb lone pair and Pb volatilization on the intrinsic and extrinsic physical properties of Ba1-Pb TiO3 (x ≤ 0–0.5)
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2021.158977
Abstract: Abstract In classical ferroelectric BaTiO3, inclusion of Pb at A-site, forms a unique system in terms of improvement in the physical properties and for investigation of several interesting aspects associated with the physical chemistry and… read more here.
Keywords: chemical bond; lone pair; bond modification; physical properties ... See more keywords
The effect of pinning the lone pair on the direction of the OH stretching transition moment of water
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Spectroscopy"
DOI: 10.1016/j.jms.2019.07.002
Abstract: Abstract When analyzing the experimental vibrational peak position of heavy light XH stretching vibrations of simple molecules, the local mode model has great success. In addition, the bond dipole approach has helped analyze the experimental… read more here.
Keywords: transition moment; moment; lone pair; stretching transition ... See more keywords
First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2017.03.003
Abstract: Abstract First-principles studies of the geometric structures, electronic structures and optical properties of non-centrosymmetrical (NCS) KAg 2 SbS 4 , K 2 AgSbS 4 and K 2 Ag 3 Sb 3 S 7 and centrosymmetrical… read more here.
Keywords: lone pair; kag sbs; shg; shg response ... See more keywords
Lone pair Halogen (X2)…π Interactions Stabilizes Molecular Halogens (X2=I2, Br2, Cl2, and F2) on Reduced Graphene Oxide surface: Structural, Solvent Effect and optical properties
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.130963
Abstract: Abstract In this work, we investigate the lone pair (lp)…π interaction for the halogens (X2=I2, Br2, Cl2, and F2) binding to the rGO surface. Electronic and optical properties of rGO significantly tuned upon adsorption of… read more here.
Keywords: lone pair; surface; optical properties; br2 cl2 ... See more keywords
ns2np4 (n = 4, 5) lone pair triplets whirling in M*F2E3 (M* = Kr, Xe): Stereochemistry and ab initio analyses
Sign Up to like & getrecommendations! Published in 2017 at "Solid State Sciences"
DOI: 10.1016/j.solidstatesciences.2016.12.004
Abstract: Abstract The stereochemistry of n s 2 n p 4 ( n = 4, 5) lone pair LP characterizing noble gas Kr and Xe (labeled M*) in M*F 2 difluorides is examined within coherent crystal chemistry… read more here.
Keywords: lone pair; triplets whirling; stereochemistry; pair triplets ... See more keywords
Chemistry, Structure, and Function of Lone Pairs in Extended Solids.
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00741
Abstract: ConspectusThe lone pair has been a known feature of the electronic structure of molecules for over 100 years. Beginning with the pioneering work of Lewis and others that was later developed into useful guidelines for… read more here.
Keywords: lone; lone pair; structure; lone pairs ... See more keywords
Second-Harmonic Generation and Photoluminescence Properties of Sn(II)- and Bi(III)-Based Lone Pair Cation-Pyridine Dicarboxylate Coordination Compounds.
Sign Up to like & getrecommendations! Published in 2020 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.0c01358
Abstract: Lone pair cation-based novel coordination compounds Sn[(pdc)(H2O)] (Sn-I) and (H2bpy)[Bi(pdc)2(Hpdc)]·5H2O (Bi-I) (pdc = pyridine-2,6-dicarboxylate; bpy = 4,4'-bipyridine) were synthesized through mild hydrothermal reactions. While Sn-I crystallizing in the polar space group, Pca21, exhibits a helical… read more here.
Keywords: coordination compounds; coordination; lone pair; second harmonic ... See more keywords
Sr2Pb(BeB5O10)(BO3): An Excellent Ultraviolet Nonlinear-Optical Beryllium Borate by the Pb-Modified Construction of a Conjugated System and Lone-Pair Effect.
Sign Up to like & getrecommendations! Published in 2021 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.1c01181
Abstract: The design of material by chemical and/or crystalline modification of a classic structure model benefits not only the optimized physical properties but also the controllability and efficiency. Herein, a new nonlinear-optical (NLO) beryllium borate crystal,… read more here.
Keywords: beryllium borate; beb5o10 bo3; lone pair; bo3 ... See more keywords