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Do single-electron lithium bonds exist? Prediction and characterization of the (, F, OH, CN, NC, and CCH) complexes
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10.1063/1.2339020
/content/aip/journal/jcp/125/8/10.1063/1.2339020
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/8/10.1063/1.2339020

Figures

Image of FIG. 1.
FIG. 1.

The optimized geometries of the (, F, OH, CN, NC, and CCH) complexes at the MP2/aug-cc-pVTZ level.

Image of FIG. 2.
FIG. 2.

The schematic illustration of the single-electron Li bond formed between methyl radical and molecule.

Image of FIG. 3.
FIG. 3.

The main molecular orbitals and corresponding energies of (a) and (b) complexes at the MP2/aug-cc-pVTZ level, indicating that the methyl radical is very well stabilized due to the single-electron Li bond formation.

Image of FIG. 4.
FIG. 4.

Selected molecular orbitals for (a) and (b) at the MP2/aug-cc-pVTZ level, showing the formation of one-electron bond.

Tables

Generic image for table
Table I.

Geometrical parameters of the (, F, OH, CN, NC, and CCH) complexes at the MP2/aug-cc-pVTZ level. Bond lengths and angles are in angstroms and degrees, respectively.

Generic image for table
Table II.

The natural bond orbital (NBO) charges for the (, F, OH, CN, NC, and CCH) complexes at the MP2/aug-cc-pVTZ level. (NBO charge for the free radical are and 0.156 for C atom and H atom, respectively.)

Generic image for table
Table III.

The Laplacian density (in a.u.) of the bonds at the MP2/aug-cc-pVTZ level. The single-electron lithium bond energies (kcal/mol) (these energies are corrected with BSSE) of the (, F, OH, CN, NC, and CCH) complexes with the basis set at six levels of theory.

Generic image for table
Table IV.

Main harmonic vibrational frequencies [v ] and stretching vibrational intensities [ (km/mol)] of the (, F, OH, CN, NC, and CCH) complexes at the MP2/aug-cc-pVTZ level.

Generic image for table
Table V.

The bond length (Å), stretching vibrational frequency , and corresponding IR intensity [ (km/mol)] of the complex at five different levels.

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/content/aip/journal/jcp/125/8/10.1063/1.2339020
2006-08-29
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Do single-electron lithium bonds exist? Prediction and characterization of the H3C⋯Li–Y (Y=H, F, OH, CN, NC, and CCH) complexes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/8/10.1063/1.2339020
10.1063/1.2339020
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