Low energy electron interaction with citric acid: a local complex potential based time-dependent wavepacket study

IF 1.7 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Chemical Sciences Pub Date : 2023-08-12 DOI:10.1007/s12039-023-02200-2

Shubham Kumar, Haobam Kisan Singh, Himangshu Pratim Bhattacharyya, Manabendra Sarma

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Abstract

The resonant low-energy electron (LEE) induced scattering off biomolecules is proposed to undergo dissociative electron attachment (DEA) as one of the favoured pathways. In the current work, we have considered the citric acid molecule due to its biological relevance in the Krebs cycle, in which LEEs may affect and lead to metabolic dysfunction. To investigate the DEA pathway of citric acid, we implemented the local complex potential-based time-dependent wavepacket (LCP-TDWP) approach. From our calculation, we observed that the vertical attachment energy (VAE) of the citric acid system is found to be −1.17 eV, and the electron attaches itself to the 2-carboxylic acid group to form a transient negative ion (TNI) which further dissociates into a free radical and a radical anion. The lifetime for the TNI is around 1000 fs, with a maximum cross-section seen at 1.09 eV.

Graphical abstract

The interaction of low-energy electrons with citric acid can lead to dissociative electron attachment (DEA). In the current work, we used the local complex potential-based time-dependent wave packet (LCP-TDWP) approach to investigate DEA to citric acid. The time evolution of the probability density suggests the possibility of a boomerang model.

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低能电子与柠檬酸的相互作用:基于局部复电位的时变波包研究

共振低能电子(LEE)诱导的生物分子散射被认为是解离电子附着(DEA)的有利途径之一。在目前的工作中，我们考虑了柠檬酸分子，因为它在克雷布斯循环中的生物学相关性，在克雷布斯循环中，LEEs可能影响并导致代谢功能障碍。为了研究柠檬酸的DEA通路，我们实现了基于局部复电位的时变波包(LCP-TDWP)方法。通过计算，我们发现柠檬酸体系的垂直附着能(VAE)为- 1.17 eV，电子附着在2-羧酸基团上形成一个瞬态负离子(TNI)，并进一步解离成自由基和自由基阴离子。TNI的寿命约为1000 fs，最大横截面为1.09 eV。图示:低能电子与柠檬酸的相互作用可导致解离电子附着(DEA)。在本研究中，我们使用基于局部复电位的时变波包(LCP-TDWP)方法来研究柠檬酸对DEA的影响。概率密度的时间演化表明存在回旋镖模型的可能性。

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来源期刊

Journal of Chemical Sciences CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

3.10

自引率

5.90%

发文量

107

审稿时长

1 months

期刊介绍： Journal of Chemical Sciences is a monthly journal published by the Indian Academy of Sciences. It formed part of the original Proceedings of the Indian Academy of Sciences – Part A, started by the Nobel Laureate Prof C V Raman in 1934, that was split in 1978 into three separate journals. It was renamed as Journal of Chemical Sciences in 2004. The journal publishes original research articles and rapid communications, covering all areas of chemical sciences. A significant feature of the journal is its special issues, brought out from time to time, devoted to conference symposia/proceedings in frontier areas of the subject, held not only in India but also in other countries.