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Quantification of hyperconjugative effect on the proton donor X–H bond length changes in the red- and blueshifted hydrogen-bonded complexes
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10.1063/1.4748135
/content/aip/journal/jcp/137/8/10.1063/1.4748135
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/8/10.1063/1.4748135

Figures

Image of FIG. 1.
FIG. 1.

Correlation between (r 0r) and lnS. The bond order S calculated by Eq. (1) is taken from Table I, and the term (r 0r) of Eq. (2) is derived from Table I.

Image of FIG. 2.
FIG. 2.

The relationship between r and r monomer (data from Table I).

Image of FIG. 3.
FIG. 3.

The relationship between R and r complex (data from Tables I and II).

Tables

Generic image for table
Table I.

Geometric characteristic (optimized bond length r, in Å) and stretching vibrational frequency (v, in cm−1) of the monomer at the MP2/aug-cc-pVTZ level of theory, and the experimental bond length r 0 (in Å) and the calculated bond length r monomer (in Å); and NBO occupancies (in electrons) in the X–H σ bonding (n σ ) and σ* antibonding (n σ* ) orbitals and the X–H bond order S of the monomer at the B3LYP/aug-cc-pVTZ level of theory.

Generic image for table
Table II.

Geometric characteristic (bond length R, in Å), stretching vibrational frequency (v, in cm−1) and frequency shift (FS) of the hydrogen-bonded complex at the MP2/aug-cc-pVTZ level of theory; and NBO occupancies (in electrons) in the X–H σ bonding (n σ ) and σ* antibonding (n σ* ) orbitals, the X–H bond order S, and the X–H bond length r complex (in Å) and its variation (△r, in Å) of the hydrogen-bonded complex at the B3LYP/aug-cc-pVTZ level of theory.

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/content/aip/journal/jcp/137/8/10.1063/1.4748135
2012-08-29
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantification of hyperconjugative effect on the proton donor X–H bond length changes in the red- and blueshifted hydrogen-bonded complexes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/8/10.1063/1.4748135
10.1063/1.4748135
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