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Cooperativity between two types of hydrogen bond in and complexes
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10.1063/1.2898499
/content/aip/journal/jcp/128/15/10.1063/1.2898499
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2898499

Figures

Image of FIG. 1.
FIG. 1.

Optimized structures of and clusters.

Tables

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Table I.

Binding distances and changes of bond lengths relative to monomers in six clusters at the MP2/aug-cc-pVTZ level. Note that the and are binding distances of open-shell hydrogen bond and closed-shell hydrogen bond, respectively. The and are bond length of H–X participating in formation of open-shell hydrogen bond and closed-shell hydrogen bond, respectively. The data in brackets are bond length change of free H–X in HCN–HCN and HNC–HNC complexes. The bond lengths of H–C in HCN and H–N in HNC are 1.0647 and , respectively.

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Table II.

Frequency shifts and intensity ratios relative to that in the monomer of the H–C and H–N stretching vibrations in six clusters at the MP2/aug-cc-pVTZ level. Note that the subscripts of 1 and 2 represent H–X stretching vibration participating in formation of open-shell hydrogen bond and closed-shell hydrogen bond, respectively. The data in brackets are frequency shifts and intensity ratios of free H–X stretching vibration in HCN–HCN and HNC–HNC complexes. The frequency and intensity of H–C stretching vibration in HCN monomer are and , respectively, while those of H–N stretching vibration in HNC monomer are and , respectively.

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Table III.

Interaction energies of open-shell hydrogen bond (1) and closed-shell hydrogen bond (2) in six clusters at the MP2/aug-cc-pVTZ level.

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Table IV.

Isotropic chemical shifts of proton donor hydrogen in open-shell hydrogen bond and closed-shell hydrogen bond at the MP2/aug-cc-pVDZ level. Note that the data of isotropic shielding constant are 28.80 and for HCN and HNC, respectively.

Generic image for table
Table V.

Atom charges and charge transfers in open-shell hydrogen bond (1) and closed-shell hydrogen bond (2) at the MP2/aug-cc-pVTZ level. Note that the charges of H atom in HCN and HNC are and , respectively.

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Table VI.

Electron densities at hydrogen bond BCP and their Laplacians in open-shell hydrogen bond (1) and closed-shell hydrogen bond (2) at the MP2/aug-cc-pVTZ level. Note that all values are in a.u.

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/content/aip/journal/jcp/128/15/10.1063/1.2898499
2008-04-16
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Cooperativity between two types of hydrogen bond in H3C–HCN–HCN and H3C–HNC–HNC complexes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2898499
10.1063/1.2898499
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