Topological characterisation of intermolecular lithium bonding

Vila, Antonio; Vilà, Esther; Mosquera, Ricardo A.

doi:10.1016/j.chemphys.2006.02.032

Cited by 48 publications

(40 citation statements)

References 31 publications

(42 reference statements)

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“…The result indicates that the lithium bond is electrostatic in nature like that in other lithium-bonded complexes. [41,42] The similar results and conclusion can also be obtained by analyzing the changes of the HÀLi bond length and HÀLi stretch frequency shift in theses complexes.…”

Section: Cooperativity Between Lithium Bond and Hydrogensupporting

confidence: 70%

Theoretical Study of the Interplay between Lithium Bond and Hydrogen Bond in Complexes Involved with HLi and HCN

et al. 2009

ChemPhysChem

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The lithium- and hydrogen-bonded complex of HLi-NCH-NCH is studied with ab initio calculations. The optimized structure, vibrational frequencies, and binding energy are calculated at the MP2 level with 6-311++G(2d,2p) basis set. The interplay between lithium bonding and hydrogen bonding in the complex is investigated with these properties. The effect of lithium bonding on the properties of hydrogen bonding is larger than that of hydrogen bonding on the properties of lithium bonding. In the trimer, the binding energies are increased by about 19% and 61% for the lithium and hydrogen bonds, respectively. A big cooperative energy (-5.50 kcal mol(-1)) is observed in the complex. Both the charge transfer and induction effect due to the electrostatic interaction are responsible for the cooperativity in the trimer. The effect of HCN chain length on the lithium bonding has been considered. The natural bond orbital and atoms in molecules analyses indicate that the electrostatic force plays a main role in the lithium bonding. A many-body interaction analysis has also been performed for HLi-(NCH)(N) (N=2-5) systems.

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Section: Cooperativity Between Lithium Bond and Hydrogensupporting

confidence: 70%

Theoretical Study of the Interplay between Lithium Bond and Hydrogen Bond in Complexes Involved with HLi and HCN

et al. 2009

ChemPhysChem

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“…Although the charge transfer in the lithium bond is larger than that in the halogen bond, the lithium bond is still dominant by the electrostatic interaction. [50,51] The charge transfer in the lithium bond is almost not changed in HCN-LiCN-XCCH triad relative to HCN-LiCN dyad. It is even smaller in other type of triad than that in the respective dyad.…”

Section: Nbo Analysesmentioning

confidence: 96%

Interplay between halogen bond and lithium bond in MCN‐LiCN‐XCCH (M = H, Li, and Na; X = Cl, Br, and I) complex: The enhancement of halogen bond by a lithium bond

Liu

et al. 2011

J Comput Chem

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Quantum chemical calculations have been performed to study the complex of MCN-LiCN-XCCH (M = H, Li, and Na; X = Cl, Br, and I). The aim is to study the cooperative effect between halogen bond and lithium bond. The alkali metal has an enhancing effect on the lithium bond, making it increased by 77 and 94% for the Li and Na, respectively. There is the cooperativity between the lithium bond and halogen bond. The former has a larger enhancing effect on the latter, being in a range of 11.7-29.4%. The effect of cooperativity on the halogen bond is dependent on the type of metal and halogen atoms. The enhancing mechanism has been analyzed in views with the orbital interaction, charge transfer, dipole moment, polarizability, atom charges, and electrostatic potentials. The results show that the electrostatic interaction plays an important role in the enhancement of halogen bond.

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“…This analysis has been applied to study the properties of a variety of interactions between atoms. [44][45][46] Especially, the properties of the electron density at bond critical points (BCP) for the binding interaction between N 2 O and HOCl were analyzed in present study. Table 5 lists the electron density (ρ) at BCP and its Laplacian quantity of electron density [ρ(r)] and ellipticities (ε).…”

Section: Aim Analysismentioning

confidence: 99%

Theoretical Study on Structures and Properties of N₂O···HOCl Complexes

Yuan¹,

Liu

et al. 2009

Chin. J. Chem.

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B3LYP/6-311＋＋G** and MP2/6-311＋＋G** calculations were used to analyze the interaction between hypochlorous acid (HOCl) and nitrous oxide (N 2 O). The results showed that there are six and four equilibrium geometries at the B3LYP/6-311＋＋G** and MP2/6-311＋＋G** computational levels, respectively. The equilibrium geometries of S1 and S3 were confirmed to be transition states by analytical frequency computations, and the other equilibrium geometries as minima. Complexes of S3, S5 and S6 use the H(6) atom of HOCl as a proton donor and the terminal O(3) atom of N 2 O as an acceptor. However, S2 uses the terminal N(1) atom of N 2 O as an acceptor. As for S1 and S4, S1 uses the Cl(4) atom of HOCl as a proton donor and the terminal N(1) atom of N 2 O as an acceptor; S4 uses the terminal O(3) atom of N 2 O as an acceptor. Interaction energy of the complexes corrected with basis set superposition error (BSSE) lies in the range of -1.56--8.73 kJ•mol -1 at the B3LYP/6-311＋＋G** levels. The natural bond orbit (NBO) and atoms in molecules (AIM) theory were also applied to explain the structures and the properties of the complexes.

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Topological characterisation of intermolecular lithium bonding

Cited by 48 publications

References 31 publications

Theoretical Study of the Interplay between Lithium Bond and Hydrogen Bond in Complexes Involved with HLi and HCN

Theoretical Study of the Interplay between Lithium Bond and Hydrogen Bond in Complexes Involved with HLi and HCN

Interplay between halogen bond and lithium bond in MCN‐LiCN‐XCCH (M = H, Li, and Na; X = Cl, Br, and I) complex: The enhancement of halogen bond by a lithium bond

Theoretical Study on Structures and Properties of N₂O···HOCl Complexes

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Topological characterisation of intermolecular lithium bonding

Cited by 48 publications

References 31 publications

Theoretical Study of the Interplay between Lithium Bond and Hydrogen Bond in Complexes Involved with HLi and HCN

Theoretical Study of the Interplay between Lithium Bond and Hydrogen Bond in Complexes Involved with HLi and HCN

Interplay between halogen bond and lithium bond in MCN‐LiCN‐XCCH (M = H, Li, and Na; X = Cl, Br, and I) complex: The enhancement of halogen bond by a lithium bond

Theoretical Study on Structures and Properties of N2O···HOCl Complexes

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Theoretical Study on Structures and Properties of N₂O···HOCl Complexes