(a) Optimized structure of THF–water complex. (b) Optimized structure of THF–HF complex. (c) Optimized structure of complex.
Selected geometry-optimized parameters for THF–water complex.
Selected geometry-optimized parameters for THF–HF complex.
Selected geometry-optimized parameters for THF–NH3 complex.
Rotational constants .
(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 .
ChelpG charges and dipole moments calculated at the MP2/aug-cc-pVDZ level.
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.
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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