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The last paragraph of section "3.3" is poorly written and should be recomposed as
"The conformations of  investigated molecules are mainly restrained by hydrogen bonds and electrostatic interactions. In crystals, there are both intramolecular and intermolecular electrostatic interactions. While in the optimized single molecule, the intermolecular interactions are absent, and the intramolecular ones are stronger than those in crystals. The variations of intermolecular interactions from crystal to single molecules should be responsible for the above described geometry differences. The observed disagreement between computation and experiment
could be a consequence of the anharmonicity and the general tendency that quantum chemical methods overestimate the force constants at the exact equilibrium geometry."
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baiyuefei(½ð±Ò+25, ·­ÒëEPI+1): ×ÐϸµØ¿´ÁËÏ£¬È·ÊµÉó¸åÈËÈËÒѾ­¸ÄºÃÁË£¬·Ç³£¸Ðл£¬NB£¬ 2011-08-09 19:32:29
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baiyuefei(½ð±Ò+25): лл¡£ 2011-08-09 19:32:43

The conformations of the investigated molecules are mainly affected by the hydrogen bond and the electrostatic interaction. Both the intramolecular and the intermolecular electrostatic interaction exist in the crystals, while the intermolecular interaction disappears and the intramolecular interaction becomes stronger in the optimized single molecules. The change of the intermolecular interaction from crystals to single molecules should be attributed to the different geometry described above. The difference between the computing value and the experimental value could be a result of the anharmonicity and the general tendency that the force constant of the exact equilibrium geometry is overestimated by quantum chemical methods.
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