Abstract

Three aminobenzoate derivatives, benzocaine (B1), butamben (B2) and n-pentyl 4-aminobenzoate (B3) were analyzed for the structural, nonlinear optical, electronic and biological properties. The functional nature of the compounds were analyzed using vibrational spectra and was compared with the scaled, simulated spectra obtained using density functional theory (DFT) with diffused orbitals. Relaxed potential energy scan predicts the stable conformers. Frontier molecular orbital was found and used to generate some important data pertaining to the reactivity and stability of the molecule. Time dependent DFT was used to model the excitation and de-excitation dynamics of these molecules and to predict the use of these molecules as effective photo sensitizer in DSSC. This work further discusses in detail, Natural Bond Orbital (NBO) study for intra molecular interactions, molecular electrostatic potential (MEP) for reactivity preferences and hyperpolarizability calculations for predicting the optical properties. Further molecular docking studies were conducted for the compounds with eye irritation inactive inhibitor (PDBID: 1AUE), prolylaminopeptidase inhibitor (2EEP), 5-O-(4-coumaroyl)-D-quinate 3'-monooxygenase inhibitor (5BST), arginine 2-monooxygenase inhibitor (6DA8) to predict their utility as potential. Surface enhanced Raman spectrum (SERS) is an important tool in analytical chemistry as it can be used for the assay of various compounds. It is found that all the three compounds interact very well with graphene monolayer and behaves uniquely with the scattering of light by providing a measurable enhancement in the Raman activity of the adsorbed systems, making the assay easy for this commonly used class of compounds.B2-graphene complex is found to be more stable with adsorption energy −4.2043 kcal/mol among the three followed by the complexes of B3 (−2.1963) and B1 (−0.8158).

摘要

分析了三种氨基苯甲酸酯衍生物苯佐卡因 (B1)、丁苯 (B2) 和 4-氨基苯甲酸正戊酯 (B3) 的结构、非线性光学、电子和生物学特性。使用振动光谱分析化合物的功能性质，并与使用具有扩散轨道的密度泛函理论 (DFT) 获得的缩放模拟光谱进行比较。松弛势能扫描预测稳定的构象异构体。前沿分子轨道被发现并用于生成与分子的反应性和稳定性有关的一些重要数据。时间依赖性 DFT 用于模拟这些分子的激发和去激发动力学，并预测这些分子在 DSSC 中作为有效光敏剂的用途。这项工作进一步详细讨论，用于分子内相互作用的自然键轨道 (NBO) 研究、用于反应偏好的分子静电势 (MEP) 和用于预测光学特性的超极化率计算。对具有眼刺激无活性抑制剂 (PDBID: 1AUE)、脯氨肽酶抑制剂 (2EEP)、5-O-(4-香豆酰)-D-奎宁酸 3'-单加氧酶抑制剂 (5BST)、精氨酸 2 的化合物进行了进一步的分子对接研究-单加氧酶抑制剂（6DA8）来预测它们的潜在效用。表面增强拉曼光谱 (SERS) 是分析化学中的重要工具，因为它可用于分析各种化合物。