Abstract The coupled experimental and theoretical vibrational investigation of 2-bromo-1, 4-dichlorobenzene (BDB) molecule has been carried out and they have been duly compared with standard values in order to produce the reliability of the results. Results of DFT analysis carried out using B3LYP functional with 6-31 + G/6–311++G (d,p) basis set revealed that BDB has higher electronic density. The molecular geometry, 13 C & 1 H Nuclear Magnetic Resonance (NMR), Natural Bond Orbital (NBO) and Natural Atomic Charge analyses have been obtained by DFT calculations. Nonlinear optical (NLO) properties, quantum chemical descriptors and first order hyperpolarizability have been calculated. In addition, Local reactivity properties reflected through average local ionization energies (ALIE), Fukui functions and bond dissociation energies have also been investigated. Besides investigation of docking properties, molecular dynamics simulations were also taken in account with a view to identify atoms that have relatively important interactions with water molecules. The title compound forms a stable complex with isopentenylpyrophosphate transferase with a binding affinity value as −4.6 kCal./Mol. and shows inhibitory activity against isopentenylpyrophosphate transferase.

中文翻译：

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2-bromo-1, 4-dichlorobenzo 的完整计算和光谱研究 - 一种常用的苯衍生物

摘要 对2-溴-1, 4-二氯苯(BDB)分子进行了耦合实验和理论振动研究，并与标准值进行了适当的比较，以确保结果的可靠性。使用具有 6-31 + G/6-311++G (d,p) 基组的 B3LYP 泛函进行的 DFT 分析结果显示 BDB 具有更高的电子密度。分子几何、 13 C & 1 H 核磁共振 (NMR)、自然键轨道 (NBO) 和自然原子电荷分析已通过 DFT 计算获得。已经计算了非线性光学 (NLO) 特性、量子化学描述符和一阶超极化率。此外，通过平均局部电离能 (ALIE) 反映的局部反应特性，还研究了福井函数和键解离能。除了对对接特性的研究外，还考虑了分子动力学模拟，以识别与水分子具有相对重要相互作用的原子。标题化合物与异戊烯焦磷酸转移酶形成稳定的复合物，结合亲和力值为-4.6 kCal./Mol。并显示出对异戊烯焦磷酸转移酶的抑制活性。