Yanli Zeng

Yanli Zeng
Hebei Normal University

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148
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Publications

Publications (148)
Article
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Objectives: The chemokine CXCL1, known as growth-related oncogene α (GRO-α), is a potent chemoattractant and regulator of neutrophils. The purpose of our study was to evaluate the regulatory response of CXCL1 in the serum of patients with systemic lupus erythematosus (SLE) in the active stage of disease and to assess whether it was implicated in t...
Article
The Mukaiyama aldol reaction is a powerful tool for the construction of the carbon–carbon bond and the formation of β-hydroxycarbonyl compounds. In this work, the mechanism of acetaldehyde and 2-siloxy-1-propene both in the absence and presence of the catalyst BF3 was investigated based on density functional theory. The mechanism includes two major...
Article
Ab initio calculations have been performed to investigate the competition and conversion between the pnicogen bonds and hydrogen bonds in complexes containing prototype organophosphorus compounds RPO2 (R = CH3 and CH3O). The competition between the pnicogen bonds and hydrogen bonds is controlled by the magnitude of Vs,min and Vs,max in the prototyp...
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The ability of C6F5X (X = Cl, Br, I) to favorably interact with ZH3 (Z = N, P, As) was evaluated at the level of M06-2X functional. For comparison, the C6F5I···ZPh3 (Z = N, P, As) complex was also studied. The halogen bond donors C6F5X (X = Cl, Br, I) have positive regions of electrostatic potentials (ESP) outside the X atom, and could interact wit...
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The noncovalent interactions involving heteronuclear ethylene analogues H2CEH2 (E = Si, Ge and Sn) have been studied by the Møller–Plesset perturbation theory to investigate the competition and cooperativity between the hydrogen/halogen bond and π‐hole bond. H2CEH2 has a dual role of being a Lewis base and acid with the region of π‐electron accum...
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Organic‐inorganic hybrid perovskites have caused great interest owing to their ever‐increasing power conversion efficiencies and extensive application prospects. However, the instability under ambient environment hinders their large‐scale commercialization. In this paper, the geometries, electronic structures, photoelectric properties, and stabilit...
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In recent years, the anion‐anion halogen bonds and neutral‐anion halogen bonds have received extensive attention. In this work, the possibility of halogen bonding of neutral and anionic forms of para‐substituted iodine derivatives of dithiobenzoic acid and its Se‐ and Te‐based congeners with halide anions has been investigated. The anion‐anion comp...
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The noncovalent interactions between the σ-hole region outside the halogen atom and the nitrogen atom of pyridine and its para-substituted derivatives are the focus of this work. Based on the analyses of the electrostatic potentials, YCF3 (Y = Cl, Br, I) act as halogen bond donors, XC5H4N (X = CH3, H, Cl, CN, NO2) act as halogen bond acceptors, and...
Article
The reaction of alkynes with bis-cyclopentadienyl hydride complexes of niobium has aroused substantial concern due to their important roles in catalytic hydrogenation processes. In this paper, the reaction mechanisms of Cp2NbH3 (Cp = η5-C5H5) with substituted alkynes RC[triple bond, length as m-dash]CR (R = COOMe (1) and Me (2)) were investigated a...
Article
The insertions of unsaturated molecules into metal-hydride bonds are very common steps in industrial catalytic reactions such as olefinic isomerization, hydrogenation and hydroformylation. In this paper, the reaction mechanism of Cp2Nb(CO)H (Cp = η⁵-C5H5) with acetylenedicarboxylic (ADCA) has been investigated based on density functional theory cal...
Article
The small molecule clusters have received more and more attention due to their widespread applications in chemical insulators, explosives, semiconductors and high energy density materials industry. The electron deficiency of group IIIA elements endues their clusters with interesting properties. In this work, the electronic structure of M3 (M = B, A...
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In this work, we conducted ab initio calculations to evaluate the properties of M-H···π interactions between the metal hydrides MH (M = Li, Na, MgH, CaH, NiH, CuH, ZnH) and inorganic benzenes B3X3H3 (X = O, S, Se). Unlike benzene, inorganic benzene B3X3H3 (X = O, S, Se) supports a large area of positive molecular electrostatic potential above and b...
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The insertion of an alkyne into transition metal–hydrogen bonds is a key elementary step in catalytic polymerization and hydrogenation processes. It was found that a (Z)‐ or (E)‐type alkyenyl complex can be formed through trans/cis stereospecific processes. In this work, the reaction mechanism of Cp2M(L)H [Cp = η⁵‐C5H5; M = Nb, V; L = CO, P (OMe)3]...
Article
First-principles density functional theory calculations are employed to provide insight into the structures and properties of metal- and halide-mixed perovskites, CH3NH3Sn0.5Pb0.5I3−yXy (X = Br, Cl; y = 0.083, 0.167, 0.250, 0.333). Our calculations show that the substitution of I⁻ with Cl⁻ or Br⁻ enlarges the band gap of the material, decreases the...
Article
The application of σ-hole interactions (halogen, chalcogen, and pnictogen bonds) in organocatalysis has attracted more and more interest in recent years. The catalysis mechanism of halogen, chalcogen, and pnictogen bonds in the chloride abstraction from Reissert-type substitution of isoquinoline has been investigated by the density functional theor...
Article
Objectives Our aim was to investigate the prevalence value of a high-avidity antinuclear antibody (ANA) of the IgG isotype (HA IgG ANA) compared with that of ANAs of other isotypes in patients with systemic lupus erythematosus (SLE) and to assess the associations of HA IgG ANA with the activity of SLE and lupus nephritis.Methods We retrospectively...
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The power conversion efficiency of organic‐inorganic hybrid perovskite solar cells (PSCs) has exceeded 25%, but the instability limited their practical applications. In this paper, we report a comprehensive study on a Sn‐ and Sr‐mixed lead‐free perovskites, MASn1−xSrxI3(x = 0, 0.25, 0.5, 0.75, 1), by using the first‐principles calculations based on...
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In this paper, the geometric and electronic properties of heterojunctions constructed by graphene sheet and MASnI3 surface were investigated by performing first-principles calculations based on the density functional theory. Our results show that the interaction between graphene and MASnI3 surface is in the scope of van der Waals’ interaction. In t...
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The similarities and differences of pnicogen and tetrel bonds formed by carbenes CX2 (X = F, Cl, Br, OH, OMe, NH2, and NMe2) with σ-holes of H3AsO and H3SiCN were investigated by ab initio calculations in association with topological analysis of electron density and energy decomposition analysis. The strength of these σ-hole interactions is essenti...
Article
The ability of group 11 coinage metal dimers M2 (M = Cu, Ag, Au) to favorably interact with different electron acceptors XCN (X = H, F, Cl, Br) was evaluated at the M06-L functional and the aug-cc-pVDZ basis sets (aug-cc-pVDZ-pp basis sets were used for copper, silver, and gold atoms). The metal dimers M2(M = Cu, Ag, Au) have negative regions of el...
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The bimolecular and termolecular complexes involving F2TO (T = Si, Ge, Sn) and XCN/BrY (X = H, Br, CH3, and PH2; Y = F, CN, OH, and H) were designed to form the π-hole tetrel bonds and different sorts of σ-hole interactions, to investigate the influence of π-hole tetrel bonds on the σ-hole interactions. The effect of π-hole tetrel bonds on the σ-ho...
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The mechanism of ring‐opening polymerization of L‐lactide by iodine trichloride (ICl3) catalyst has been explored by using density functional theory (DFT) calculations and three catalytic pathways were proposed. The first and second pathways belong to the halogen bond catalysis, and the third pathway involves the ICl3 catalysts participating in rea...
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This article has been retracted: please see Elsevier Policy on Article Withdrawal (https://www.elsevier.com/about/our-business/policies/article-withdrawal). This article has been retracted at the request of the Authors. There were errors in the handling of the data of the BSA binding experiments, which affected the conclusion on the binding affinit...
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Carbon bond and hydrogen bond are common noncovalent interactions; although recent advances on these interactions have been achieved in both the experimental and computational aspects, little is known about the conversion mechanism between them. Here, MP2 calculations with aug-cc-pVDZ basis set (aug-cc-pVDZ-pp for element Sn) were used to optimize...
Article
The “windmill” pattern cyclic halogen polymers (XBr)3 (X = Cl, Br, I) and (BrY)n (n = 3–6, Y = Cl, Br, I) have been investigated using the density functional theory. Due to the anisotropic distribution of its electron density, the halogen atom can form halogen‐bonded interactions by functioning as both electron donor sites and electron acceptor sit...
Article
As a kind of intermolecular noncovalent interaction, chalcogen bonding plays a critical role in the fields of chemistry and biology. In this paper, S⋅⋅⋅S chalcogen bonds in three groups of complexes, F2P(S)N⋅⋅⋅SX2, F2PNS⋅⋅⋅SX2, and F2PSN⋅⋅⋅SX2 (X = F, Cl, Br, OH, CH3, NH2), were investigated at the MP2/aug-cc-pVTZ level of theory. The calculated re...
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Cervical cancer is one of the leading causes of cancer-related deaths among women and it is caused by the human papillomavirus (HPV). High variation has been reported in the attribution of specific HPV genotypes to cervical neoplasia among various geographic regions. For effective control of cervical cancer through HPV vaccination, it is essential...
Article
Dipfluzine (DF) is a diphenylpiperazine calcium channel blocker with poor solubility. In the present work, cocrystal/salt screening experiments resulted in two salts and one salt-cocrystal of DF with carboxylic acid coformers namely fumaric acid (H2FA), 2-hydroxybenzoic acid (2-HBA) and 4-hydroxybenzoic acid (4-HBA). Since DF is susceptible of cocr...
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The Clˉ anion as the halogen bond acceptor, the diiodotetrafluoroethane I(CF2)2I and its derivatives I(MF2)nI (M = C, Si, Ge, Sn) as the halogen bond donor, and the strong halogen bonds could be formed. The halogen bonds between I(MF2)nI and Clˉ have been designed and investigated by Moller–Plesset perturbation/aug-cc-pVDZ calculations together wit...
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In this study, a new cocrystal of felodipine (Fel) and glutaric acid (Glu) with a high dissolution rate was developed using the solvent ultrasonic method. The prepared cocrystal was characterized using X-ray powder diffraction, differential scanning calorimetry, thermogravimetric (TG) analysis, and infrared (IR) spectroscopy. To provide basic infor...
Article
For inorganic benzenes C3N3X3 and B3O3X3 (X = H, F, CN), the positive electrostatic potentials (π-hole) were discovered above and below the inorganic benzene ring center. Then, the π-hole interactions between the inorganic benzenes and NCH have been designed and investigated by MP2/aug-cc-pVDZ calculations. In this paper, the termolecular complexes...
Article
Full-text available
The intermolecular π-hole···π-electrons interactions between F2ZO (Z = C, Si, Ge) molecules and unsaturated hydrocarbons including acetylene, ethylene, 1,3-butadiene and benzene were constructed to reveal the differences of tetrel bonds forming by carbon and heavier tetrel atoms. The ab initio computation in association with topological analysis of...
Article
Similar to σ-hole interactions, the π-hole interaction has attracted much attention in recent years. According to the positive electrostatic potentials above and below the surface of inorganic heterocyclic compounds S2N2 and three SN2P2 isomers (heterocyclic compounds 1–4), and the negative electrostatic potential outside the X atom of XH3 (X = N,...
Article
In present study, new co-amorphous phase (CAP) of bioactive herbal ingredient curcumin (CUR) with high solubilitythe was screened with pharmaceutically acceptable co-formers. Besides, in order to provide basic information for the best practice of physiological and pharmaceutical preparations of CUR-based CAP, the interaction between CUR-based CAP a...
Article
The high-level theoretical study on the reactions of methacrolein and methyl vinyl ketone with hydroperoxyl radical was carried out by using the M06-2X method in conjunction with the 6-311+G(2df,2pd) basis sets. For the two reactions, all possible addition and abstraction channels initiate from the reactant complexes. The most favorable reaction ch...
Article
The π-hole of triphosphorus hydride (P 3 H 3 ) and its derivatives Z3X3 ( Z = P, As; X = H, F, Cl, Br) was discovered and analyzed. MP2/aug-cc-pVDZ calculations were performed on the π-hole interactions in the HCN... Z3X3 complexes and the mutual influence between π-hole interactions and the hydrogen bond in the HCN...HCN... Z3X3 and HCN... Z3X3 .....
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The enhancing effects of molecule X (X = PH2Cl, SHCl, ClCl) on S···S and Se···Se chalcogen–chalcogen bonds in the cyclic trimers SHCl···SHCl···X and SeHCl···SeHCl···X were investigated by calculations at the MP2/aug-cc-pVTZ level. When molecule X is added to the dimer SHCl···SHCl (SeHCl···SeHCl), cyclic trimers are formed. Compared with the dimer,...
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Full-text available
Background: Chemokine ligand 13 (CXCL13) is believed to play a role in the recruitment of B cells in the central nervous system during neuroinflammation. Neurosyphilis is a group of clinical syndromes of the central nervous system caused by Treponema pallidum (T. pallidum) infection. The relationship between CXCL13 and neurosyphilis still needs fu...
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The σ-hole and π-hole of the protonated 2-halogenated imidazolium cation (XC3H4N2⁺; X = F, Cl, Br, I) were investigated and analyzed. The monomers of (CH3)3SiY(Y=F, Cl, Br, I), considered as the Lewis base, were combined with the σ-hole and π-hole of XC3H4N2⁺ to form the σ-hole and π-hole interactions in the bimolecular complexes (CH3)3SiY · · · XC...
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The Pt (II)⋅⋅⋅Cl interactions between trans-Pt (NH3)2X2/cis-Pt (NH3)2X2 (X=OH, F, Cl, Br) and ClF were constructed and studied by Møller-Plesset perturbation theory (MP2) method. The metal Pt (II)-complex could act as the halogen bond acceptor, the Pt (II)⋅⋅⋅Cl interaction strength depends on the nature and the configuration of platinum (II) ligand...
Article
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The bimolecular and termolecular complexes involving PO2Cl and XCN/C6H6 (X = F, Cl, Br) were designed to form the π-hole pnicogen bonds and σ-hole halogen bonds, to compare the two types of interactions and investigate the mutual influences between them. PO2Cl was used as simultaneous π-hole and σ-hole donor; it can interact with electron donor to...
Article
For cyclopropane and its derivatives M3H6 (M = C, Si, Ge, Sn, Pb), "pseudo π-hole" regions above and below the M-M-M three-membered ring have been discovered, and pseudo π-hole interactions between M3H6 and F-CN have been designed and investigated by MP2/aug-cc-pVTZ and MP2/aug-cc-pVTZ-pp calculations. To investigate the enhancing effects of FN hal...
Article
The capacity of SX2 (X = F, Cl, and Br) to engage in different kinds of noncovalent bonds was investigated by ab initio calculations. SCl2 (SBr2) has two σ-holes upon extension of Cl (Br)−S bonds, and two σ-holes upon extension of S−Cl (Br) bonds. SF2 contains only two σ-holes upon extension of the F−S bond. Consequently, SCl2 and SBr2 form chalcog...
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The σ-hole of M2 H6 (M = Al, Ga, In) and π-hole of MH3 (M = Al, Ga, In) were discovered and analyzed, the bimolecular complexes M2 H6 ···NH3 and MH3 ···N2 P2 F4 (M = Al, Ga, In) were constructed to carry out comparative studies on the group III σ-hole interactions and π-hole interactions. The two types of interactions are all partial-covalent inter...
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Acting as a molecular linker, the pnicogen bond plays an important role in crystal engineering and supramolecular synthesis. The structures and properties of π-hole pnicogen-bonded complexes PO2X···PX3 and PO2X···PH2X (X = F, Cl, Br, CH3, NH2) were investigated by ab initio MP2/aug-cc-pVTZ calculations and topological analyses of electron density....
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Detailed electrostatic potential (ESP) analyses were performed to compare the directionality of halogen bonds with those of hydrogen bonds and lithium bonds. To do this, the interactions of HOOOH with the molecules XF (X = Cl, Br, H, Li) were investigated. For each molecule, the percentage of the van der Waals (vdW) molecular surface that intersect...
Article
The region of positive electrostatic potentials (σ-hole) has been found along the extension of the C–I bond in the iodine-ylide CH2IH, which suggests that the iodine-ylide could interact with nucleophiles to form weak, directional noncovalent interactions. MP2 calculations confirmed that the I···N σ-hole interaction exists in the CH2IH···NCX (X = H...
Article
The character of the bridged hydrogen atom (Hb) of B2H6 has become a hot issue in recent years. In this work, the complexes B2H6 · · · NH3, B2H2X4 · · · nNH3 (n = 1, 2) and 2HF · · · B2H2X4 · · · 2NH3 (X = Cl, Br, I) were constructed and studied based on the M06-2X calculations to investigate how to enhance the Hb · · · N hydrogen-bonded interactio...
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The electronic structures, dehydrogenation properties and diffusion path of an H atom in pure and transition metal substituted Mg(BH4)2·2NH3 were investigated using the first-principles calculations. The occupation energies of dopants indicate that substituting Ti for an Mg1 atom is the easiest, while Ni and Nb substitutions are somewhat difficult....
Article
Although the geometries of Cp*4Al4(Cp*=C5Me5) and Cp4Al4(Cp=C5H5) are similar, Cp*4Al4 is more stable than Cp4Al4. Cp*2Al2I2 is the first complex involving an Al(II)-Al(II) bond to be supported by Cp-type ligands. In this work, the stability of Cp*4Al4 and Cp4Al4 (Cp=C5H5), the nature of M-M bonding in Cp2M2X2 (M=B, Al, and Ga), and the influences...
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Ab initio calculations were carried out in a systematic investigation of P···π pnicogen-bonded complexes XH2P···C2H2/C2H4 and FH2P···C2R2/C2R4 for X = H, CH3, OH, CN, Br, Cl, NO2, F, and R = F, CH3, as well as corresponding Br···π halogen-bonded complexes XBr···C2H2. Both the electron-withdrawing and electron-donating substituents in the electron a...
Article
The positive electrostatic potentials (ESP) outside the σ-hole along the extension of OP bond in OPH3 and the negative ESP outside the nitrogen atom along the extension of the CN bond in NCX could form the Group V σ-hole interaction OPH3 ⋯NCX. In this work, the complexes NCY⋯OPH3 ⋯NCX and OPH3 ⋯NCX⋯NCY (X, YF, Cl, Br) were designed to invest...
Article
The properties of inorganic benzenes have been investigated by means of second-order MøllerPlesset perturbation theory (MP2) calculations and "quantum theory of atoms in molecules" (QTAIM) studies. In this work, the σ and π electron densities were separated from the total electron densities, and therefore it could be possible to evaluate the contr...
Article
The influence of metal doping on σ/π-type copper(I)•••thiophene interactions and the nature of Cu•••π/S bonding have been investigated. Our calculated results show that Li, Na, K, Ca and Sc atom doping on thiophene enhance the copper(I)•••thiophene interactions. Enhancement factors are determined by the electrostatic potential of thiophene molecula...
Article
The electronic structures and bonding characters, the occupation energies of dopants, as well as the formation energies of Frenkel defects in pure LiBH4 center dot NH3 and in Mg- and Al-substituted LiBH4 center dot NH3 were investigated by using first-principles calculations. The occupation energies show that the substitutions with Mg and Al destab...
Article
The cation···π interactions of alkali metal cations (Li+, Na+, and K+) with five-membered heteroaromatic rings [furan(C4H4O), thiophene(C4H4S), pyrrole(C4H5N)] were examined by high level ab initio calculations, to investigate the different roles of C4H4O, C4H4S, and C4H5N as the electron donor, the influential factors that affect these interaction...
Article
Halogen bonding (XB) as an emerging noncovalent interaction, due to its highly directional and devisable, has given rise to considerable interest for constructing supramolecular assemblies. In this work, the newly developed density functional M06-2X calculations and the quantum theory of "atoms in molecules" (QTAIM) studies were carried out on a se...
Article
The σ-hole interaction, which occurs between the covalent IV-VII atoms and nucleophilic substances, has become a hot issue of weak interaction. In this work, NCFO[double bond, length as m-dash]PX3(NCF)n (X = F, Cl, Br, H, CH3; n = 0, 1, 2) complexes were constructed and studied based on the second-order Møller-Plesset perturbation theory (MP2) calc...
Article
Factors affecting the Cu•••Cu distance in copper(I) complexes with the N-heterocyclic carbene (NHC), Bis-NHC and N-phosphinomethyl-functionalized NHC (NHCP) ligands have been investigated by quantum chemistry and topological analysis of electron density. The calculated results show that the ligands, ring size and shape, substitution pattern of NHC/...
Article
The structures and dehydrogenation properties of pure and Ti/Ni-doped Mg(AlH4)(2) were investigated using the first-principles calculations. The dopants mainly affect the geometric and electronic structures of their vicinal AlH4 units. Ti and Ni dopants improve the dehydrogenation of Mg(AlH4)(2) in different mechanisms. In the Ti-doped case, Ti pre...
Article
Cooperativity between the H/Cl···C bonds of XH/XCl···CH2PH3 and the P···N interaction of CH2PH3···NH3 in XH/XCl···CH2PH3···NH3 (X = F, N3, CN, CCCN, CCF) was investigated by performing second-order Møller–Plesset perturbation theory (MP2) calculations and quantum theory of atoms in molecules (QTAIM) studies. The formation of a hydrogen/halogen bond...
Article
The nature of the interactions of cyanide with lithium and hydrogen halides was investigated using ab initio calculations and topological analysis of electron density. The computed properties of the lithium-bonded complexes RCN···LiX (R = H, F, Cl, Br, CCH, CHCH2, CH3, C2H5; X = Cl, Br) were compared with those of corresponding hydrogen-bonded comp...