Quantum parameters based study of some heterocycles using density functional theory method: A comparative theoretical study,Journal of the Chinese Chemical Society

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Quantum parameters based study of some heterocycles using density functional theory method: A comparative theoretical study
Journal of the Chinese Chemical Society ( IF 1.6 ) Pub Date : 2019-07-02 , DOI: 10.1002/jccs.201900134
Parveen Rathi ₁ , Radhika Khanna ₁ , Vivek Sheel Jaswal ₁

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Density functional theory can envisage a vast assortment of molecular possessions such as molecular structures, vibrational frequencies, molecular energies, ionization energies, polar, electric and magnetic properties etc. The efficacy of this method relies on the study of electronic parameters to categorize the reactive sites to comprehend the plausible action of these scaffolds. Further it also facilitates the correlation between the structural characteristics of drug and their inhibition efficiency against infectious microorganisms. In light of the above facts, we have studied the structural parameters such as energy (total), variation of electron density over highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), charge distribution, absolute electronegativity (χ), softness/hardness (σ/ɳ) and fraction of electron transfer (ΔN) of some previously synthesized heterocycles.

中文翻译：

基于量子参数的密度泛函理论方法研究某些杂环：一个比较理论研究

密度泛函理论可以设想各种各样的分子财产，例如分子结构，振动频率，分子能量，电离能，极性，电和磁性质等。这种方法的有效性依赖于对电子参数的研究来对反应部位进行分类理解这些支架的合理作用。此外，它也促进了药物的结构特征与其对传染性微生物的抑制效率之间的相关性。根据上述事实，我们研究了结构参数，例如能量（总），电子密度在最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）上的变化，电荷分布，绝对电负性（χ），柔软度/硬度（σ / ɳ）和电子转移（Δ的分数Ñ一些先前合成的杂环）。

更新日期：2020-02-14

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