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Radical hydrogen bonding: Origin of stability of radical-molecule complexes
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10.1063/1.2784558
/content/aip/journal/jcp/127/16/10.1063/1.2784558
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2784558

Figures

Image of FIG. 1.
FIG. 1.

Comparison of the and bonding, nonbonding, and antibonding orbitals in the vicinity of the antibonding orbital. Note: The bonding and nonbonding orbitals shown are occupied and the antibonding orbitals are not occupied.

Image of FIG. 2.
FIG. 2.

Optimized structures of the -molecule complexes with bond distances in Å for the double hydrogen bonds along with the interaction bond orders.

Image of FIG. 3.
FIG. 3.

Optimized structures of the -radical complexes with bond distances in Å for the double hydrogen bonds along with the interaction bond orders.

Image of FIG. 4.
FIG. 4.

Plot of binding energies vs second order energies for all of the radical-molecule complexes.

Image of FIG. 5.
FIG. 5.

Plot of binding energies vs the total overlap for all the radical-molecule complexes.

Image of FIG. 6.
FIG. 6.

3D view of the complex and the PNBO’s for (a) the first hydrogen bond interaction, (b) the second hydrogen bond interaction, and (c) the unpaired electron in the radical.

Image of FIG. 7.
FIG. 7.

Comparison of the optimized structures of the (a) complex and its analogous closed-shell complex, (b) the complex.

Image of FIG. 8.
FIG. 8.

Comparison of HCOOH and HOCO bonding, nonbonding, and antibonding orbitals in the vicinity of the C–O bond. Note: The bonding and nonbonding orbitals shown are occupied and the antibonding orbitals are not occupied.

Tables

Generic image for table
Table I.

Binding energies in kcal/mol for the complexes studied. (, , or .)

Generic image for table
Table II.

Donor-acceptor interaction energies in kcal/mol for the -molecule complexes. ( denotes the -type lone pair, denotes the -type lone pair, is a sigma bond, is antibonding, and N.I. stands for no interaction above the threshold.)

Generic image for table
Table III.

Donor-acceptor interaction energies in kcal/mol for -type and -type hydrogen bond in the -radical complexes. denotes the -type lone pair, denotes the -type lone pair, is a sigma bond, and stands for antibonding.

Generic image for table
Table IV.

Comparison of the second order energies for the -type radical-acid hydrogen bond in the molecule-LA complexes. Energies are in kcal/mol. (The total contribution for the molecule- complexes is the addition of the and spin sets energies.)

Generic image for table
Table V.

Comparison of NBO charges in the oxygen atom (O2) in the radical and the molecule, before and after complexation. [For the radical, O2 refers to the oxygen that contains the hydrogen (same label as Fig. 2), and for it is the analogous oxygen.]

Generic image for table
Table VI.

Comparison of the second order energies for the -type radical-base hydrogen bond in the molecule-LB complexes. Energies are in kcal/mol. The total contribution for the molecule- complexes is the addition of the and spin energies.

Generic image for table
Table VII.

Hydrogen bond distance for the -molecule and -molecule complexes. Distances are in Å.

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/content/aip/journal/jcp/127/16/10.1063/1.2784558
2007-10-22
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Radical hydrogen bonding: Origin of stability of radical-molecule complexes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2784558
10.1063/1.2784558
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