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Hydrogen-bond interaction in 1:1 complexes of tetrahydrofuran with water, hydrogen fluoride, and ammonia: A theoretical study
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10.1063/1.1938189
/content/aip/journal/jcp/123/4/10.1063/1.1938189
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/4/10.1063/1.1938189

Figures

Image of FIG. 1.
FIG. 1.

(a) Optimized structure of THF–water complex. (b) Optimized structure of THF–HF complex. (c) Optimized structure of complex.

Tables

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Table I.

Selected geometry-optimized parameters for THF–water complex.

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Table II.

Selected geometry-optimized parameters for THF–HF complex.

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Table III.

Selected geometry-optimized parameters for THF–NH3 complex.

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Table IV.

Rotational constants .

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Table V.

(a) Energetic properties of the 1:1 complexes of THF with . (b) Energetic properties of the 1:1 complex of THF with HF. (c) Energetic properties of the 1:1 complexes of THF with .

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Table VI.

ChelpG charges and dipole moments calculated at the MP2/aug-cc-pVDZ level.

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Table VII.

Calculated intermolecular harmonic frequencies , IR intensities (km/mol), and reduced masses (a.u.) for the 1:1 complexes of THF with water, HF, and at B3LYP/aug-cc-pVDZ.

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Table VIII.

Changes in bond lengths (Å) and vibrational frequencies upon complexation. in corresponding bond lengths and vibrational frequencies as compared to free molecule.

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/content/aip/journal/jcp/123/4/10.1063/1.1938189
2005-08-03
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hydrogen-bond interaction in 1:1 complexes of tetrahydrofuran with water, hydrogen fluoride, and ammonia: A theoretical study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/4/10.1063/1.1938189
10.1063/1.1938189
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