丁酸质子受体和质子供体溶液中分子复合物的形成机制

A. Absanov
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摘要

本研究利用 ab-ibitio 计算方法研究了具有生物活性的 "丁酸(BA)-乙腈/DMSO/吡啶/水 "复合物中的相互作用及其光谱表现。在计算络合物形成能量时,该能量随着分子数量的增加而增加,但对应于每个键的平均氢键能却没有变化。还通过分子的最佳几何形状分析了穆利肯电荷分布。计算结果表明,在形成络合物的过程中,酸是通过 O-H 原子和 C=O 原子形成的,这组原子的电荷分布发生了变化,而 C=O...H 、O-H...O(N)和 C-H...O 是通过氢键形成络合物的。此外,对于 DMSO/吡啶/水形成的络合物中的酸,振动带(OH 和 C=O 伸展振动)向低频移动,并且 OH 振动带的移动幅度大于 C=O 伸展振动组。
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Mechanisms of formation of molecular complexes in protonacceptor and proton-donor solutions of butyric acide
In this work, interactions in biologically active active “butanoid (butyric) acid (BA)-acetonitrile/DMSO/pyridine/water” complexes and their spectral manifestations were studiedusing ab-ibitio calculations. When complex formation energies are calculated, this energyincreases as the number of molecules increases, but the average hydrogen bond energy correspondingto each bond does not change. Mulliken charge distributions were also analyzedthrough the optimal geometry of the molecules. Calculations showed that during the formationof complexes, the acid is formed through the atoms of the O-H and C=O, and the charge distributionin the atoms of this grouphas changed, and C=O…H, O-H…O (N) and C-H…O formationof complexes was occurred through hydrogen bonds. Also, for acids in complexesformed by DMSO/pyridine/water, the vibration bands (OH and C=O stretching vibrations) areshifted to lower frequencies, and this shift is greater for the OH vibration band than for theC=O stretching vibrations group.
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