量子电子分配作为分子间相互作用研究的现代化

IF 0.7 Q4 CHEMISTRY, MULTIDISCIPLINARY

Orbital: The Electronic Journal of Chemistry Pub Date : 2022-10-05 DOI:10.17807/orbital.v14i3.16659

B. G. Oliveira

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引用次数: 0

摘要

多年来，为了表征分子间系统的电子性质和相互作用强度，基于直接测定相互作用能的氢键工作的进展变得有限。通过量子力学形式，电子分配被认为是研究分子间相互作用的一种现代化方法，从静电、交换、色散和感应的角度揭示了这一点。

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The Quantum Electronic Partitioning as Modernization in the Studies of the Intermolecular Interactions

Throughout the years, the evolution in the works involving hydrogen bond based on the direct determination of the interaction energy has become limited in order to characterize the electronic nature and interaction strength of the intermolecular system. Through a quantum mechanical formalism, the electronic partitioning has been considered a modernizing methodology in the studies of intermolecular interactions, unveil it at the light of electrostatic, Exchange, dispersion and induction contributions.

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来源期刊

Orbital: The Electronic Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

1.10

自引率

0.00%

发文量

审稿时长

10 weeks

期刊介绍： Orbital: The Electronic Journal of Chemistry is a quarterly scientific journal published by the Institute of Chemistry of the Universidade Federal de Mato Grosso do Sul, Brazil. Original contributions (in English) are welcome, which focus on all areas of Chemistry and their interfaces with Pharmacy, Biology, and Physics. Neither authors nor readers have to pay fees. The journal has an editorial team of scientists drawn from regions throughout Brazil and world, ensuring high standards for the texts published. The following categories are available for contributions: 1. Full papers 2. Reviews 3. Papers on Education 4. History of Chemistry 5. Short communications 6. Technical notes 7. Letters to the Editor The Orbital journal also publishes a number of special issues in addition to the regular ones. The central objectives of Orbital are threefold: (i) to provide the general scientific community (at regional, Brazilian, and worldwide levels) with a formal channel for the communication and dissemination of the Chemistry-related literature output by publishing original papers based on solid research and by reporting contributions which further knowledge in the field; (ii) to provide the community with open, free access to the full content of the journal, and (iii) to constitute a valuable channel for the dissemination of Chemistry-related investigations.