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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Joint QTAIM and Hirshfeld study of the sigma and pi charge distribution and electron delocalization in carbonyl compounds: A comparative study with the resonance model
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Joint QTAIM and Hirshfeld study of the sigma and pi charge distribution and electron delocalization in carbonyl compounds: A comparative study with the resonance model

机译：QTAIM和Hirshfeld联合研究羰基化合物中sigma和pi的电荷分布和电子离域：与共振模型的比较研究

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摘要

Atomic charges and delocalization indexes (DIs) for a series of carbonyl compounds comprising dimethyl ketone, acetaldehyde, acetic acid, methyl acetate, acetamide, methyl vinyl ketone, divinyl ketone, and benzoic acid were studied using two different atomic partitionings: the QTAIM and the Hirshfeld (stockholder) scheme. The resonance model, traditionaly employed to explain the reactivity of these compounds, is not in line with the total atomic charges and DIs calculated by both methodologies. However, the resonance model is supported to some extent by the pi charges and pi DIs calculated by both schemes, but the calculated values indicate that the pi population delocalizes only to a small degree. Although the absolute values of QTAIM and stockholder atomic charges are significantly different, the pi charges and the values of the DIs show similar trends for all the atoms and molecules of this study; this is especially the case for the T DIs. A study of the electron density on the level of a single MO performed for CO, H2CO, F2CO, and H2CS reveals that the differences in the atomic sigma charges computed with both partitionings can be traced back to their different treatment of interatomic regions.
机译：使用两种不同的原子分配方法分别研究了二甲酮，乙醛，乙酸，乙酸甲酯，乙酰胺，甲基乙烯基酮，二乙烯基酮和苯甲酸等一系列羰基化合物的原子电荷和离域指数（DIs）。 Hirshfeld（股东）计划。传统上用来解释这些化合物的反应性的共振模型与两种方法计算出的总原子电荷和DI不一致。但是，通过两种方案计算的pi电荷和pi DI在某种程度上支持了共振模型，但是计算值表明pi种群仅在很小的程度上发生了离域。尽管QTAIM的绝对值和股东原子电荷的绝对值存在显着差异，但是pi电荷和DI的值对于本研究的所有原子和分子都显示出相似的趋势。对于T DI尤其如此。对CO，H2CO，F2CO和H2CS进行的单个MO水平上的电子密度研究表明，通过两个分区计算得出的原子σ电荷的差异可以追溯到它们对原子间区域的不同处理。

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