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S···X halogen bonds and H···X hydrogen bonds in H2CS–XY (XY = FF, ClF, ClCl, BrF, BrCl, and BrBr) complexes: Cooperativity and solvent effect
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10.1063/1.3673540
/content/aip/journal/jcp/136/1/10.1063/1.3673540
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3673540

Figures

Image of FIG. 1.
FIG. 1.

The sketch map of H2CS-XY (XY = FF, ClF, ClCl, BrF, BrCl, and BrBr) complex.

Image of FIG. 2.
FIG. 2.

The molecular graphs of H2CS-XY (XY = FF, ClF, ClCl, BrF, BrCl, and BrBr) complexes. Small red balls indicate the bond critical points. The numbers are NPA charges on atoms in unit of e.

Image of FIG. 3.
FIG. 3.

The electrostatic potentials on the molecular surface of H2CS and ClF monomers. Color ranges: blue, more negative; green, less negative; yellow, less positive; red, more positive.

Image of FIG. 4.
FIG. 4.

The optimized structures of H2CS–ClF, ClF–ClF, H2CS–ClF–ClF, and ClF–H2CS–ClF complexes.

Image of FIG. 5.
FIG. 5.

The relationship of the interaction energy and stabilization energy of H2CS–BrCl complex in different media.

Tables

Generic image for table
Table I.

The binding distances (R, Å), changes of bond lengths (Δr, Å), bond angles (degrees), frequency shifts (Δv, cm−1) of X–Y and C=S stretch vibrations, and interaction energies (ΔE, kcal/mol) corrected with BSSE in H2CS–XY (XY = FF, ClF, ClCl, BrF, BrCl, and BrBr) complexes at the MP2/aug-cc-pVTZ level.a

Generic image for table
Table II.

The most positive (V min, kcal/mol) potential associated with X atom at the MP2/aug-cc-pVTZ level.

Generic image for table
Table III.

The electron density (ρ, a.u.), Laplacian (∇2ρ, a.u.), and electron energy density (H H···X, a.u.) at the S···X bond critical point in the complexes at the MP2/aug-cc-pVTZ level.a

Generic image for table
Table IV.

The second-order perturbation stabilization energy (E 2, kcal/mol) due to the n(S) → σ*(X-Y) orbital interaction, charge transfer (CT, e), and WBI of S···X interaction in the complexes at the HF/aug-cc-pVTZ level.

Generic image for table
Table V.

Electrostatic energy (E elst), exchange energy (E exch), induction energy (E ind), and dispersion energy (E disp) in the complexes at the MP2/aug-cc-pVDZ level. All are in kcal/mol.

Generic image for table
Table VI.

Total interaction energy (ΔE total, kcal/mol), interaction energies (ΔE, kcal/mol) of S···Cl and F···Cl halogen bonds, cooperative energy (E coop, kcal/mol), binding distances (R, Å), changes of bond lengths (Δr, Å), bond angles (α, degree), and WBI in the complexes at the MP2/aug-cc-pVTZ level.a

Generic image for table
Table VII.

The binding distances (R, Å), changes of bond lengths (Δr, Å), bond angles (degrees), frequency shift (Δv, cm−1) of X-Y stretch vibration, interaction energies (ΔE, kcal/mol), second-order perturbation stabilization energy (E 2, kcal/mol) due to the n(S) → σ*(Br-Cl) orbital interaction, charge transfer (CT, e), and the orbital energy (E, AU) of H2CS-BrCl complex in media with different dielectric constants ɛ at the MP2/aug-cc-pVTZ level.a

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/content/aip/journal/jcp/136/1/10.1063/1.3673540
2012-01-03
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: S···X halogen bonds and H···X hydrogen bonds in H2CS–XY (XY = FF, ClF, ClCl, BrF, BrCl, and BrBr) complexes: Cooperativity and solvent effect
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3673540
10.1063/1.3673540
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