Blue-shifted lithium bonds

Feng, Y.; Liu, Lei; Wang, Jin-Ti; Li, Xiaosong; Guo, Qi

doi:10.1039/b310723j

Cited by 74 publications

(50 citation statements)

References 13 publications

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“…[21] Blue-shifted lithium bonds were evaluated in a number of lithium bonding systems with F 3 CLi or F 3 SiLi molecule as the electron acceptor. [22,23] The singleelectron lithium bonded complexes H 3 C···LiY(Y=H, F, OH, CN, NC, and CCH) were predicted and characterized with theoretical methods. [24] Very recently, we proposed a new kind of lithium bond, [25] in which HMgH acts as the electron donor like that in dihydrogen bond.…”

Section: Introductionmentioning

confidence: 99%

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: Introductionmentioning

confidence: 99%

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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“…It is found that for C 4 H 4 O(S)… LiCH 3 system, 21 the C-Li bond is elongated due to the formation of lithium bond, but this bond elongation leads to a blue-shift of the C-Li bond stretching frequency. And Feng et al 16 reported that C-Li bond was contracted with stretching frequency blue-shift in F 3 CLi…C 6 H 6 system. However, in the present study, it can see that for the lithium bond interaction systems, an increase in N(2) -Li(4) bond length may cause a red-shift of its stretching frequency.…”

Section: Geometric Configuration and Frequencymentioning

confidence: 98%

“…It has captured the interest of chemists for a long time and reports about its theory and experiment have been well presented. [1][2][3][4][5][6][7][8][9] It has been found that a lot of physical and chemical phenomena are closely related to the intermolecular weak interactions including hydrogen bond, [10][11][12] π-cation, 13 halogen bond, 8,14,15 lithium bond, 9,16,17 etc. Among these intermolecular interactions studied, hydrogen bond is the earliest and the most extensive one, and lithium-bond is an interesting interaction analogous to hydrogen bond.…”

Section: Introductionmentioning

confidence: 99%

π Type Lithium Bond Interaction between Ethylene, Acetylene, or Benzene and Amido‐lithium

Yuan

Liu

et al. 2009

Chin. J. Chem.

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The optimization geometries and interaction energy corrected by basis set super-position error (BSSE) of the lithium bond complexes between ethylene, acetylene, or benzene and amido-lithium have been calculated at the B3LYP/6-311＋＋G** and MP2/6-311＋＋G** levels. And only one configuration was obtained for each lithium bond system. All the equilibrium geometries were confirmed to be stable state by analytical frequency computations. The calculations showed that all the N(2)-Li(4) bond lengths increased obviously and the red shift of N(2)-Li(4) stretching frequency occurred after complexes formed. The calculated binding energies with BSSE and zero-point vibrational energy corrections of complexes I, II and III are -26.04, -24.86 and -30.02 kJ•mol -1 via an MP2 method, respectively. Natural bond orbital (NBO) theory analysis revealed that the three complexes were all formed with π type lithium bond interaction between ethylene, acetylene, or benzene and amido-lithium.

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“…It has captured the interest of chemists for a long time and studies about its theory and experiment have been well reported. [1][2][3][4][5][6][7][8][9] It has been found that a lot of physical and chemical phenomena are closely related to the non-covalent intermolecular interactions including hydrogen bond, [10][11][12] π-cation, 13 halogen bond, 8,14,15 lithium bond, 9,16 etc. From a fundamental point of view, the complexes formed by these non-covalent interactions are significant perse, as they bridge the gap between the free molecular systems and the corresponding condensed phases.…”

Section: Introductionmentioning

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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Blue-shifted lithium bonds

Abstract: A number of lithium bonding systems (X-LiY) have been found in which the X-Li bond is shortened due to the lithium bond formation.

Cited by 74 publications

References 13 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

π Type Lithium Bond Interaction between Ethylene, Acetylene, or Benzene and Amido‐lithium

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

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Blue-shifted lithium bonds

Abstract: A number of lithium bonding systems (X-LiY) have been found in which the X-Li bond is shortened due to the lithium bond formation.

Cited by 74 publications

References 13 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

π Type Lithium Bond Interaction between Ethylene, Acetylene, or Benzene and Amido‐lithium

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

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