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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular Electrostatics for Exploring Complexes of Carbonyl Compounds and Hydrogen Fluoride
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Molecular Electrostatics for Exploring Complexes of Carbonyl Compounds and Hydrogen Fluoride

机译：用于探索羰基化合物和氟化氢配合物的分子静电学

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The negative-valued molecular electrostatic potential (MESP) minima (V_(min)) observed in the substituted carbonyl molecules are found to be a sensitive measure for the analysis of the electronic charge perturbations due to the substituents. MESP topography of eight monosubstituted aliphatic carbonyl molecules (HCOR: R = H, F, Cl, CN, OH, SH, NH_2, CH_3, CF_3, NO_2) [following Bobadova-Parvanova, P.; Galabov, B. J. Phys. Chem. A 1998,102,1815] is carried out at the HF-SCF/6-31G~(**) level for assessing this scheme. The V_(min) values are seen to clearly reflect the changes due to the electron donating/withdrawing substituents. The electrostatic potential for intermolecular complexation (EPIC) model is used for predicting the possible hydrogen-bonded structures of the carbonyl molecules with the hydrogen fluoride. These complexes are further optimized at the HF-SCF/6-31G~(**) level of theory. An excellent linear correlation is obtained with EPIC energy and the corresponding optimized interaction energy of the complex. Total correction to the ab initio SCF interaction energy due to basis set superposition error and zero-point energy is found to be about 40% of the SCF interaction energy. The HF molecule binds from the nonsubstituted sides of the HCOR molecules for R=H, F, Cl, CN, and CF_3. On the other hand, it is seen to bind from the substituted side for R=OH, SH, NH_2, and CH_3. The effect of substitution on the charge distribution and on hydrogen bonding is discussed.
机译：发现在取代的羰基分子中观察到的负值分子静电势（MESP）最小值（V_（min））是分析由于取代基引起的电子电荷扰动的灵敏手段。八个单取代的脂肪族羰基分子（HCOR：R = H，F，Cl，CN，OH，SH，NH_2，CH_3，CF_3，NO_2）的MESP形貌[随后Bobadova-Parvanova，P .; Galabov，B.J.Phys。化学在HF-SCF / 6-31G〜（**）级别上进行了[1998,102,1815]评估该方案。可见V_（min）值清楚地反映了由于给电子/吸电子取代基引起的变化。分子间配位的静电势（EPIC）模型用于预测羰基分子与氟化氢的可能氢键结构。这些配合物在HF-SCF / 6-31G〜（**）的理论水平上得到了进一步优化。使用EPIC能量和配合物的相应优化相互作用能获得出色的线性相关性。由于基组叠加误差和零点能量，从头算起SCF相互作用能的总校正量约为SCF相互作用能的40％。对于R ＝ H，F，Cl，CN和CF_3，HF分子从HCOR分子的未取代侧结合。另一方面，从R ＝ OH，SH，NH_2和CH_3的取代侧可见。讨论了取代对电荷分布和氢键的影响。

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