Computational study on reactivity, aromaticity, and absorption spectra of chrysene: effect of BN doping and substituents

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Pure and Applied Chemistry Pub Date : 2024-04-02 DOI:10.1515/pac-2023-1105

Bapan Saha, Pradip Kr. Bhattacharyya

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Abstract

Density functional study (DFT) is performed for understanding the reactivity, aromaticity, and UV-visible absorption spectra of chrysene-based materials. Effect of BN doping on the said parameters are analyzed along with the effect of –Me (methyl), –OH (hydroxyl), –CHO (formyl) –COOH (carboxyl) and –CN (cyano) substituents. Global reactivity parameters viz. energy of HOMO (E HOMO), global hardness (η), chemical potential (μ) and electrophilicity (ω) are computed. Nucleus independent chemical shifts (NICS) values are estimated to study the variation in aromaticity. Time dependent density functional theory (TD-DFT) is used to study the UV–Visible absorption spectra. Effects of BN doping and substituents on corresponding dipole moments and band gaps are also analyzed. Presence of BN unit and/or substituents induced considerable impact on global reactivity, dipole moment, band gap and aromaticity of the chosen systems, especially for BN doped chrysene at the edge. Absorption spectra which are red shifted in presence of BN and substituents are mostly found within the UV-region.

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关于菊烯反应性、芳香性和吸收光谱的计算研究：掺杂 BN 和取代基的影响

为了解菊烯基材料的反应性、芳香性和紫外可见吸收光谱，我们进行了密度泛函研究（DFT）。研究分析了 BN 掺杂对上述参数的影响，以及 -Me（甲基）、-OH（羟基）、-CHO（甲酰基）-COOH（羧基）和 -CN（氰基）取代基的影响。计算了全局反应性参数，即 HOMO 能量（E HOMO）、全局硬度（η）、化学势（μ）和亲电性（ω）。估算了核独立化学位移 (NICS) 值，以研究芳香度的变化。时间相关密度泛函理论（TD-DFT）用于研究紫外-可见吸收光谱。还分析了 BN 掺杂和取代基对相应偶极矩和带隙的影响。BN 单元和/或取代基的存在对所选体系的全局反应性、偶极矩、带隙和芳香性产生了相当大的影响，尤其是边缘掺杂 BN 的菊烯。存在 BN 和取代基时，吸收光谱大多在紫外区发生红移。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Pure and Applied Chemistry 化学-化学综合

CiteScore

4.00

自引率

0.00%

发文量

审稿时长

3-8 weeks

期刊介绍： Pure and Applied Chemistry is the official monthly Journal of IUPAC, with responsibility for publishing works arising from those international scientific events and projects that are sponsored and undertaken by the Union. The policy is to publish highly topical and credible works at the forefront of all aspects of pure and applied chemistry, and the attendant goal is to promote widespread acceptance of the Journal as an authoritative and indispensable holding in academic and institutional libraries.