Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study

IF 1.6 4区化学 Q4 CHEMISTRY, PHYSICAL

Theoretical Chemistry Accounts Pub Date : 2024-03-15 DOI:10.1007/s00214-024-03098-w

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引用次数: 0

Abstract

This study investigates the supramolecular interactions between perylene diimides (PDI) and nucleotides, specifically adenosine monophosphate (AMP) and cytidine monophosphate (CMP). Ten complexes (complex 1 (l-ala-PDI-AMP), complex 2 (B-ala-PDI-AMP), complex 3 (GLY-PDI-AMP), complex 4 (IMI-PDI-AMP), complex 5 (PYR-PDI-AMP, complex 6 (l-ala-PDI-CMP), complex 7 (B-ala-PDI-CMP), complex 8 (GLY-PDI-CMP), complex 9 (IMI-PDI-CMP), and complex 10 (PYR-PDI-CMP), were simulated using the B3LYP/6-31G(d,p) level of DFT method. The study explores NMR, IR, UV, hyperpolarizabilities, frontier molecular orbitals (FMOs), density of states (DOS), noncovalent interactions (NCI), iso-surface analysis, atom in molecule (AIM), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP), and electron–hole analysis (EHA) using differential functional theory (DFT). The weak bonds formed were visualized using Discovery Studio Visualizer. The electronic properties of the complexes were examined through natural bond orbital (NBO) and natural population analysis (NPA), leading to nonlinear optics (NLO) study. Complex 6 demonstrates the highest NLO activity with γ static of 17,424,700.00, and complex 10 exhibits the weakest NLO activity with second dipole hyperpolarizability (γ static) at 25,116.10. Moreover, global reactivity factors for complexes 1–5 show EA ranging from 6.53 to 7.7, and ionization potential (IP) spans 7.8–8.8. Global hardness values highlight complex 4 as the hardest (η = 0.55) and complex 1 as the softest (η = 0.51). Electronegativity (X) varies from 7.28 to 8.25, with complex 3 being the most electronegative. Chemical potential (μ) ranges from − 7.9 to − 8.25, global softness (σ) identifies complex 1 as the softest (0.2575) and complex 4 as the hardest (0.435). Electrophilicity (ω) ranges from 33.30 to 61.87. Complexes 6–10 show EA from 6.7 to 7.53. IP values range from 8.4 to 8.6, with complexes 7 and 10 highest. Global hardness spans 0.53 to 0.85. X ranges from 7.55 to 8.06, with complex 7 the most electronegative. μ varies from − 7.55 to − 8.06, and complex 7 has the lowest. From σ values, complexes 9 and 10 are the softest. ω ranges from 35.53 to 60.78, with complex 7 the most electrophilic.

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探索过二亚胺与生物大分子复合物的非线性光学特性：超分子计算研究

摘要本研究探讨了过二亚胺（PDI）与核苷酸（特别是单磷酸腺苷（AMP）和单磷酸胞苷（CMP））之间的超分子相互作用。复合物 7（B-ala-PDI-CMP）、复合物 8（GLY-PDI-CMP）、复合物 9（IMI-PDI-CMP）和复合物 10（PYR-PDI-CMP）。研究利用微分功能理论（DFT）探讨了核磁共振、红外光谱、紫外光谱、超极化率、前沿分子轨道（FMOs）、状态密度（DOS）、非共价相互作用（NCI）、等表面分析、分子中原子（AIM）、偶极矩（µ）、电子密度分布图（EDDM）、过渡密度矩阵（TDM）、分子静电势（MEP）和电子-空穴分析（EHA）。利用 Discovery Studio Visualizer 对形成的弱键进行了可视化。通过自然键轨道（NBO）和自然群体分析（NPA）检验了复合物的电子特性，从而进行了非线性光学（NLO）研究。复合物 6 的 NLO 活性最高，γ 静态值为 17,424,700.00 ；复合物 10 的 NLO 活性最弱，第二偶极超极化率（γ 静态值）为 25,116.10 。此外，复合物 1-5 的全局反应因子显示 EA 为 6.53 至 7.7，电离电位（IP）为 7.8 至 8.8。总体硬度值显示，配合物 4 最硬（η = 0.55），配合物 1 最软（η = 0.51）。电负性（X）从 7.28 到 8.25 不等，复合物 3 的电负性最强。化学势 (μ) 从 - 7.9 到 - 8.25 不等，总体软度 (σ) 确定复合物 1 最软（0.2575），复合物 4 最硬（0.435）。亲电性 (ω) 介于 33.30 到 61.87 之间。络合物 6-10 的亲电性从 6.7 到 7.53 不等。IP 值从 8.4 到 8.6 不等，其中复合物 7 和 10 的 IP 值最高。整体硬度从 0.53 到 0.85 不等。X 值从 7.55 到 8.06 不等，其中复合物 7 的电负性最强；μ 值从 - 7.55 到 - 8.06 不等，其中复合物 7 的电负性最低。从 σ 值来看，络合物 9 和 10 最柔软。ω 在 35.53 到 60.78 之间，络合物 7 的亲电性最强。

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来源期刊

Theoretical Chemistry Accounts 化学-物理化学

CiteScore

3.40

自引率

0.00%

发文量

审稿时长

3.8 months

期刊介绍： TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. Fundamental studies as well as applications are included in the scope. In many cases, theorists and computational chemists have special concerns which reach either across the vertical borders of the special disciplines in chemistry or else across the horizontal borders of structure, spectra, synthesis, and dynamics. TCA is especially interested in papers that impact upon multiple chemical disciplines.