Lingpeng Meng

Hebei Normal University, Chentow, Hebei, China

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Publications (55)111.97 Total impact

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    ABSTRACT: 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 greatly extends the scope and increases the most positive electrostatic potential of the σ-hole on the outer surface of the phosphorus atom. This increases the P···N interaction energy, the electron density at the P···N bond critical point, the electrostatic character of the P···N interaction, and it decreases the P···N interaction distance. The net result is that the formation of a hydrogen/halogen bond enhances the P···N interaction, and vice versa. However, the P···N interaction is enhanced by the presence of the hydrogen or halogen bond to a much greater degree than the hydrogen or halogen bond is enhanced by the P···N interaction.
    Journal of Molecular Modeling 06/2014; 20(6):2282. · 1.98 Impact Factor
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    ABSTRACT: The influences of Ti and Ni dopants on the dehydrogenation properties of Mg(AlH4)2 are investigated using the first-principles calculations. Ti and Ni dopants improve the dehydrogenation of Mg(AlH4)2 in different mechanisms.
    International Journal of Hydrogen Energy 01/2014; · 3.55 Impact Factor
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    ABSTRACT: The influences of Cr and Zr dopants on the electronic structure and the hydrogen adsorption of the Mg2Ni (0 1 0) surface have been studied by using the first-principles method. The calculated results show that Cr/Zr substitutions increase the activity of the Mg2Ni (0 1 0) surface, reduce the Ni–Mg and Ni–Ni interactions in Mg2Ni, and increase the hollow size between two atoms, which would aid hydrogen adsorption and further diffusion. As the hydrogen absorbs on clean Mg2Ni (0 1 0) surface, three stable hydrogen absorption sites are determined: the top sites of the Ni atom as well as the Ni–Ni and Mg–Ni bridge sites. Substituting the Ni atoms on the Mg2Ni (0 1 0) surface with Cr or Zr increase the number of stable hydrogen adsorption sites, decrease the hydrogen adsorption energy, and improve the hydrogen storage capacity of Mg2Ni. For both clean and Cr/Zr-doped Mg2Ni (0 1 0) surfaces, the most stable adsorption site is the Ni–M (M = Ni, Cr, or Zr) bridge site. Density of states calculations show that the adsorption on Ni–M bridge site occurs from the overlap of the H 1s and M outermost s states. All of the calculated results show Zr and Cr atoms, especial Zr atom, to be good candidates for improving the hydrogen storage capacity of Mg2Ni.
    Journal of Alloys and Compounds 01/2014; 601:280–288. · 2.39 Impact Factor
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    ABSTRACT: Halogen bonding interactions are highly directional intermolecular interactions that are often important in crystal engineering. In this work, second-order MøllerPlesset perturbation theory (MP2) calculations, and quantum theory of "atoms in molecules" (QTAIM) and non-covalent interaction (NCI) studies were carried out on a series of X•••N halogen bonds between substituted haloperfluoroarenes C6F4XY (X = Cl, Br, I; Y = F, CN, NO2) as bond donors and 1,2-diaminoethane as bond acceptor. Our research supports earlier work that electron-withdrawing substituents produce an enhancement effect on the size of the σ-hole and the maximum positive electrostatic potentials (VS,max), which further strengthens the halogen bonding. The metallic ion M+ (M+ = Li+, Na+) has the ability to enhance the size of both the σ-hole and VS,max value with the formation of [MNCC6F4X]+, resulting in more electronic charge transfer away from the halogen atom X and an increase in the strength of the halogen bond. It is found that the values of VS,max at the σ-holes are linear in relation to the halogen-bonded interaction energies and the halogen bonding interaction distance, indicating that the electrostatic interaction plays a key role in the halogen bonding interactions. The values of VS,max at the σ-holes are also linear in relation to the electron density, its Laplacian and -Gb/Vb of XB, indicating that the topological properties and energy properties at the BCPs are correlated with the electrostatic potentials.
    The Journal of Physical Chemistry A 11/2013; · 2.77 Impact Factor
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    ABSTRACT: 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 complexes RCN···HX. The results show that both types of intermolecular interactions are “closed-shell” noncovalent interactions. The effect of substitution on the interaction energy and electron density at the bond critical points of the lithium and hydrogen bonding interactions is similar. In comparison, the interaction energies of lithium-bonded complexes are more negative than those of hydrogen-bonded counterparts. The electrostatic interaction plays a more important role in the lithium bond than in the hydrogen bond. On complex formation, the net charge and energy of the Li atom decrease and the atomic volume increases, while the net charge and energy of the H atom increase and the atomic volume decreases. © 2013 Wiley Periodicals, Inc.
    International Journal of Quantum Chemistry 11/2013; · 1.31 Impact Factor
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    ABSTRACT: We presented a theoretical study on the detailed reaction mechanism and kinetics of the CN radical with the HNCS molecule. The barrierless minimum energy path and the most favorable entrance channel have been determined by constructing a two-dimensional potential energy surface of the C atom of CN attacking the HNCS molecule. The reaction of the C atom attacking the S atom was finally identified as the dominant entrance channel based on the rate constants' results calculated with the canonical variational transition state theory. The master equation method was employed to calculate the products' branching ratios, the overall rate constant, and the pressure dependence of the title reaction. The B3LYP∕6-311+G(2d,p) method was employed for all the geometrical optimizations and a multi-level extrapolation method based on the CCSD(T) and MP2(FC) energies was employed for further energy refinements.
    The Journal of Chemical Physics 10/2013; 139(15):154307. · 3.16 Impact Factor
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    ABSTRACT: The positive electrostatic potentials (σ-hole) have been found in ylides CH2XH3 (X = P, As, Sb) and CH2YH2 (Y = S, Se, Te), on the outer surfaces of group VA and VIA atoms, approximately along the extensions of the C-X and C-Y bonds, respectively. These electrostatic potentials suggest that the above ylides can interact with nucleophiles to form weak, directional noncovalent interactions similar to halogen bonding interactions. MP2 calculations have confirmed the formation of CH2XH3···HM complexes (X = P, As, Sb; M = BeH, ZnH, MgH, Li, Na). The interaction energies, interaction distances, topological properties (electron density and its Laplacian), and energy properties (kinetic electron energy density and potential electron energy density) at the X(1)···H(10) bond critical points are all correlated with the most negative electrostatic potential value of HM, indicating that electrostatic interactions play an important role in these weak X···H interactions. Similar to the halogen bonding interactions, weak interactions involving ylides may be significant in several areas such as organic synthesis, crystal engineering, and design of new materials.
    Journal of Molecular Modeling 09/2013; · 1.98 Impact Factor
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    ABSTRACT: The mechanism of the cycloaddition reaction CH3M≡MCH3 (M=C, Si, Ge) with C2H4 has been studied at the CCSD(T)/6-311++G(d,p)//MP2/6-311++G(d,p) level. Vibrational analysis and intrinsic reaction coordinate (IRC), calculated at the same level, have been applied to validate the connection of the stationary points. The breakage and formation of the chemical bonds of the titled reactions are discussed by the topological analysis of electron density. The calculated results show that, of the three titled reactions, the CH3Si≡SiCH3+C2H4 reaction has the highest reaction activity because it has the lowest energy barriers and the products with the lowest energy. The CH3C≡CCH3+C2H4 reaction occurs only with difficulty since it has the highest energy barriers. The reaction mechanisms of the title reactions are similar. A three-membered-ring is initially formed, and then it changed to a four-membered-ring structure. This means that these reactions involve a [2+1] cycloaddition as the initial step, instead of a direct [2+2] cycloaddition.
    Journal of Molecular Modeling 05/2013; · 1.98 Impact Factor
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    ABSTRACT: The influences of the Li⋅⋅⋅π interaction of C6 H6 ⋅⋅⋅LiOH on the H⋅⋅⋅π interaction of C6 H6 ⋅⋅⋅HOX (X=F, Cl, Br, I) and the X⋅⋅⋅π interaction of C6 H6 ⋅⋅⋅XOH (X=Cl, Br, I) are investigated by means of full electronic second-order Møller-Plesset perturbation theory calculations and "quantum theory of atoms in molecules" (QTAIM) studies. The binding energies, binding distances, infrared vibrational frequencies, and electron densities at the bond critical points (BCPs) of the hydrogen bonds and halogen bonds prove that the addition of the Li⋅⋅⋅π interaction to benzene weakens the H⋅⋅⋅π and X⋅⋅⋅π interactions. The influences of the Li⋅⋅⋅π interaction on H⋅⋅⋅π interactions are greater than those on X⋅⋅⋅π interactions; the influences of the H⋅⋅⋅π interactions on the Li⋅⋅⋅π interaction are greater than X⋅⋅⋅π interactions on Li⋅⋅⋅π interaction. The greater the influence of Li⋅⋅⋅π interaction on H/X⋅⋅⋅π interactions, the greater the influences of H/X⋅⋅⋅π interactions on Li⋅⋅⋅π interaction. QTAIM studies show that the intermolecular interactions of C6 H6 ⋅⋅⋅HOX and C6 H6 ⋅⋅⋅XOH are mainly of the π type. The electron densities at the BCPs of hydrogen bonds and halogen bonds decrease on going from bimolecular complexes to termolecular complexes, and the π-electron densities at the BCPs show the same pattern. Natural bond orbital analyses show that the Li⋅⋅⋅π interaction reduces electron transfer from C6 H6 to HOX and XOH.
    ChemPhysChem 03/2013; · 3.35 Impact Factor
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    ABSTRACT: The metal–metal and metal–ligand bonds in a series of binuclear metallocenes (η5-C5H5)2M2 (M = Be, Mg, Ca, Ni, Cu, Zn) have been characterized within the framework of the atoms in molecules (AIM) theory, electron localization function (ELF), and molecular formation density difference (MFDD). The calculated results show that the metal–metal bonds in the binuclear main-group-metal metallocenes are different from those in binuclear transition-metal metallocenes. In binuclear main-group-metal metallocenes, the metal–metal bonds are linked by two metal–“non-nuclear attractor (NNA)” bonds, while such NNAs do not exist in the binuclear transition-metal metallocenes. In addition, the transition-metal–transition-metal bonds are more delocalized than those of the main-group-metal–main-group-metal bonds. The main-group-metal–main-group-metal bonds show covalent characteristics while the transition-metal–transition-metal bonds display “closed shell” ionic characteristics. The metal–ligand bonds are mainly ionic. There are both σ and π characteristics in the metal–ligand interactions, and the π interaction is predominant.
    Organometallics 02/2013; 32(4):1060–1066. · 4.15 Impact Factor
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    ABSTRACT: The character of the cooperativity between the HOX···OH/SH halogen bond (XB) and the Y-H···(H)OX hydrogen bond (HB) in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes has been investigated by means of second-order Møller-Plesset perturbation theory (MP2) calculations and "quantum theory of atoms in molecules" (QTAIM) studies. The geometries of the complexes have been determined from the most negative electrostatic potentials (V (S,min)) and the most positive electrostatic potentials (V (S,max)) on the electron density contours of the individual species. The greater the V (S,max) values of HY, the larger the interaction energies of halogen-bonded HOX···OH/SH in the termolecular complexes, indicating that the ability of cooperative effect of hydrogen bond on halogen bond are determined by V (S,max) of HY. The interaction energies, binding distances, infrared vibrational frequencies, and electron densities ρ at the BCPs of the hydrogen bonds and halogen bonds prove that there is positive cooperativity between these bonds. The potentiation of hydrogen bonds on halogen bonds is greater than that of halogen bonds on hydrogen bonds. QTAIM studies have shown that the halogen bonds and hydrogen bonds are closed-shell noncovalent interactions, and both have greater electrostatic character in the termolecular species compared with the bimolecular species.
    Journal of Molecular Modeling 11/2012; · 1.98 Impact Factor
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    ABSTRACT: The nature of Zn–Zn bonding in Arx′ZnZnArx′ (Arx′ = C6H3-2,6-(C6H5)2)) was studied and was compared with the bonding in its derivatives Arx′Zn(μ-H)2ZnArx′, Arx′Zn(μ-H)(μ-Na)ZnArx′, and Arx′Zn(μ-Na)2ZnArx′; this study was carried out within the framework of the atoms in molecules (AIM) theory and using electron localization function (ELF) and natural bond orbital (NBO) analysis. The calculated results showed that, in Arx′ZnZnArx′, the Zn–Zn bond was stronger than a single bond; it was intermediate between a single and a double bond. Howerver, this bond was different from the classical single bond, in which the valence basin is concentrated tightly around the bond axis; in this case, the valence basin was in a toroidal configuration around the Zn–Zn bond, with axial symmetry. The Zn–Zn bond was weakened and its axial symmetry broken down when one or two hydrogen/sodium atoms were introduced to Arx′ZnZnArx′; the influence of a hydrogen atom was more pronounced than that of a sodium atom. It was shown that two Zn–H–Zn or Zn–Na–Zn three-center–two-electron (3c-2e) bridged bonds existed in Arx′Zn(μ-H)2ZnArx′, Arx′Zn(μ-H)(μ-Na)ZnArx′, and Arx′Zn(μ-Na)2ZnArx′. In the formation processes of these 3c-2e bridged bonds, the sodium atom acted as the electron donor, whereas the hydrogen atom acted as an electron acceptor.
    Organometallics 09/2012; 31(18):6582–6588. · 4.15 Impact Factor
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    ABSTRACT: The nature of chemical bonding and metalloaromaticity of Na(2)[(MArx')(3)] (M = B, Al, Ga) have been studied within the framework of the atoms in molecules (AIM) theory and using electron localization function (ELF) analysis. The π electrons of the studied systems were separated from the total electron density and analyzed. The calculated results indicate that there are closed-shell weak interactions between the sodium atom and the M(3) (M = B, Al, Ga) ring, between the sodium atom and the terminal phenyl group on each Arx', and between the terminal phenyl groups on Arx' in Na(2)[(MArx')(3)]. The Na(2)[(MArx')(3)] has metalloaromatic nature, and the sodium atoms have an active role in determining the computed aromatic properties of the three-numbered cycle.
    The Journal of Physical Chemistry A 05/2012; 116(22):5491-6. · 2.77 Impact Factor
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    ABSTRACT: The intermolecular interactions existing at three different sites between phenylacetylene and LiX (X = OH, NH(2) , F, Cl, Br, CN, NC) have been investigated by means of second-order Møller-Plesset perturbation theory (MP2) calculations and quantum theory of "atoms in molecules" (QTAIM) studies. At each site, the lithium-bonding interactions with electron-withdrawing groups (-F, -Cl, -Br, -CN, -NC) were found to be stronger than those with electron-donating groups (-OH and -NH(2)). Molecular graphs of C(6)H(5)C≡CH···LiF and πC(6)H(5)C≡CH···LiF show the same connectional positions, and the electron densities at the lithium bond critical points (BCPs) of the πC(6)H(5)C≡CH···LiF complexes are distinctly higher than those of the σC(6)H(5)C≡CH···LiF complexes, indicating that the intermolecular interactions in the C(6)H(5)C≡CH···LiX complexes can be mainly attributed to the π-type interaction. QTAIM studies have shown that these lithium-bond interactions display the characteristics of "closed-shell" noncovalent interactions, and the molecular formation density difference indicates that electron transfer plays an important role in the formation of the lithium bond. For each site, linear relationships have been found between the topological properties at the BCP (the electron density ρ(b), its Laplacian ∇(2)ρ(b), and the eigenvalue λ(3) of the Hessian matrix) and the lithium bond length d(Li-bond). The shorter the lithium bond length d(Li-bond), the larger ρ(b), and the stronger the π···Li bond. The shorter d(Li-bond), the larger ∇(2)ρ(b), and the greater the electrostatic character of the π···Li bond.
    Journal of Computational Chemistry 03/2012; 33(14):1321-7. · 3.84 Impact Factor
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    ABSTRACT: The Al–Al multiple bond in Na2[Arx′AlAlArx′] (Arx′ = C6H3-2,6-(C6H5)2) was investigated and compared with H2[Arx′AlAlArx′] by electron localization function (ELF) method. The roles of sodium, hydrogen atoms, and bulky ligands in these two complexes were also discussed. The calculated results show that Na2[Arx′AlAlArx′] and H2[Arx′AlAlArx′] have different structural and electronic features. In Na2[Arx′AlAlArx′], the Al–Al bond includes a σ bond, a normal π bond and a slipped π bond. In H2[Arx′AlAlArx′], the direct Al–Al bond was substituted by two 3-center, 2-electron (3c–2e) bridged bonding, which formed by the hydrogen and two aluminum atoms. The bulky ligands play important stabilizing roles in both Na2[Arx′AlAlArx′] and H2[Arx′AlAlArx′].
    Theoretical Chemistry Accounts 01/2012; 131(2). · 2.23 Impact Factor
  • Yanli Zeng, Min Zhu, Lingpeng Meng, Shijun Zheng
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    ABSTRACT: The intermolecular interactions in C(6)H(6)···LiX (X=OH, NH(2), F, Cl, Br, NC, CN) complexes are investigated by using second-order Møller-Plesset perturbation theory (MP2) calculations and quantum theory of "atoms in molecules" (QTAIM) studies, and the role of π electrons is studied in the formation of these benzene-containing lithium-bonded complexes. The molecular electrostatic potentials of benzene and LiX determine the geometries of the lithium-bonded complexes. The electron densities at the lithium bond critical points in the πC(6)H(6)···LiX complexes are obviously stronger than those in the σC(6)H(6)···LiX complexes, which indicates that the intermolecular interactions in the C(6)H(6)···LiX complexes are mainly attributable to π-type interaction. The topological and energy properties at the lithium bond critical points in both the C(6)H(6)···LiX and πC(6)H(6)···LiX complexes are linear with the interaction energies, thereby showing the crucial role of the π electrons in the formation of these complexes. Electron localization function (ELF) analysis indicates that the formation of the lithium bonds leads to the reduction of the ELF π-electron density and volume, and the reduction of the π-electron volume is linear with the interaction energies with the correction coefficient 0.9949.
    ChemPhysChem 12/2011; 12(18):3584-90. · 3.35 Impact Factor
  • Yanli Zeng, Jing Hao, Shijun Zheng, Lingpeng Meng
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    ABSTRACT: The complexes OCS···C(6)H(6), C(6)H(6)···Rg, and OCS···C(6)H(6)···Rg (Rg = He, Ne, Ar, and Kr) have been studied by means of MP2 calculations and QTAIM analyses. The optimized geometries of the title complexes have C(6v) symmetry. The intermolecular interactions in the OCS···C(6)H(6)···Rg complexes are comparatively stronger than that in the OCS···C(6)H(6) complex, which prove that the He, Ne, Ar, and Kr atoms have the ability to form weak bonds with the benzene molecule. In QTAIM studies, the π-electron density of benzene was separated from the total electron density. The molecular graphs and topological parameters of the OCS···πC(6)H(6), πC(6)H(6)···Rg, and OCS···πC(6)H(6)···Rg complexes indicate that the interactions are mainly attributed to the electron density provided by the π-bonding electrons of benzene and the top regions of the S and Rg atoms. Charge transfer is observed from the benzene molecule to SCO/Rg in the formation of the OCS···C(6)H(6), C(6)H(6)···Rg, and OCS···C(6)H(6)···Rg complexes. Molecular electrostatic potential (MEP) analyses suggest that the electrostatic energy plays a pivotal role in these intermolecular interactions.
    The Journal of Physical Chemistry A 08/2011; 115(40):11057-66. · 2.77 Impact Factor
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    ABSTRACT: The nature of the lithium/hydrogen bonding between (CH(2))(2)X(X: C=CH(2), O, S) and LiY/HY(Y=F, Cl, Br) have been theoretically investigated at MP2/6-311++G (d, p) level, using Bader's "atoms in molecules (AIM)" theory and Weinhold's "natural bond orbital (NBO)" methodology. The molecule formation density differences (MFDD) of the titled complexes are analyzed. Two kinds of geometries of the lithium/hydrogen bonded complexes are compared. As a whole, the nature of lithium bond and hydrogen bond are different. For the same electron donor and the same acceptor, lithium bond is stronger than hydrogen bond. For the same electron acceptor and different kind of donors, the interaction energies follows the n-type> π-type > pseudo-π-type order. For the same (CH(2))(2)X, the interaction energy increases in the sequence of Y=F, Cl and Br for lithium bond systems while it decreases for hydrogen bond systems. Electron transfer plays an important role in the formation of lithium bond systems while it is less important in the hydrogen bond systems.
    Journal of Molecular Modeling 04/2011; 17(4):757-67. · 1.98 Impact Factor
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    ABSTRACT: The halogen bonding of furan⋅⋅⋅XY and thiophene⋅⋅⋅XY (X=Cl, Br; Y=F, Cl, Br), involving σ- and π-type interactions, was studied by using MP2 calculations and quantum theory of "atoms in molecules" (QTAIM) studies. The negative electrostatic potentials of furan and thiophene, as well as the most positive electrostatic potential (V(S,max) ) on the surface of the interacting X atom determined the geometries of the complexes. Linear relationships were found between interaction energy and V(S,max) of the X atom, indicating that electrostatic interactions play an important role in these halogen-bonding interactions. The halogen-bonding interactions in furan⋅⋅⋅XY and thiophene⋅⋅⋅XY are weak, "closed-shell" noncovalent interactions. The linear relationship of topological properties, energy properties, and the integration of interatomic surfaces versus V(S,max) of atom X demonstrate the importance of the positive σ hole, as reflected by the computed V(S,max) of atom X, in determining the topological properties of the halogen bonds.
    ChemPhysChem 03/2011; 12(6):1080-7. · 3.35 Impact Factor
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    ABSTRACT: The nature of the interactions of furan and thiophene with hydrogen halides and lithium halides has been investigated using ab initio calculations and QTAIM analysis. The concept of molecule formation density difference (MFDD) is introduced to study weak hydrogen bond (HB) and lithium bond (LB) interactions. The results have shown the molecular electrostatic potentials of furan and thiophene, as well as of the hydrogen halides and lithium halides, determine the geometries of the complexes. Both the studied HB and LB interactions can be classified as "closed-shell" weak interactions. The topological properties and energy properties at the bond critical points of HB and LB have been shown to be exponentially dependent on intermolecular distances d(H-bond) and d(Li-bond), which enables interpretation of the strength of the HB and LB interactions in terms of these ρ(r) properties. Electron transfer plays a more important role in the formation of HB than in that of LB, while electrostatic interaction in LB is more dominant than that in HB.
    Journal of Molecular Modeling 02/2011; 17(11):2907-18. · 1.98 Impact Factor

Publication Stats

62 Citations
111.97 Total Impact Points

Institutions

  • 1997–2014
    • Hebei Normal University
      Chentow, Hebei, China
  • 2005
    • Beijing University of Chemical Technology
      Peping, Beijing, China
  • 2002–2004
    • Northeast Institute of Geography and Agroecology
      • • Graduate School
      • • Institute of Chemistry
      Beijing, Beijing Shi, China