Abstract

Two Schiff bases N-benzylidenaniline (BZA) and N-salicylidene-o-aminoaphenol (SAP) were synthesized. Structure of SAP was determined by Xrd analysis. It was found that SAP crystallized with two molecules perpendicular to each other and connected by inter- and intramolecular hydrogen bonding. The compound crystallized in the triclinic space group P-1 with a Z value of 2. Geometry optimization of BZA and SAP were investigated by DFT (Gaussian 09W) and REDF2 (Spartan 14). The optimized structure of SAP is consistent with that obtained from the Xrd analysis. Quantum global reactivity descriptors of the two compounds were calculated using the HOMO and LUMO energy values. IR, Raman and theoretical calculations (DFT method) of the vibrational modes of the two derivatives in the wavenumber range 1700–200 cm⁻¹ using Gaussian 09W and Spartan 14 software were carried out. Molecular docking of the two reported compounds with either B-DNA (1ZEW) or protein (4MZI) were studied.

摘要

合成了两种席夫碱 N-苄基苯胺 (BZA) 和 N-水杨烯-o-氨基苯酚 (SAP)。SAP的结构由Xrd分析确定。发现 SAP 以两个相互垂直的分子结晶，并通过分子间和分子内氢键连接。该化合物在 Z 值为 2 的三斜空间群 P-1 中结晶。通过 DFT (Gaussian 09W) 和 REDF2 (Spartan 14) 研究了 BZA 和 SAP 的几何优化。SAP 的优化结构与 Xrd 分析得到的结构一致。使用 HOMO 和 LUMO 能量值计算两种化合物的量子全局反应性描述符。波数范围 1700–200 cm ^-1内两个导数的振动模式的红外、拉曼和理论计算（DFT 方法）使用 Gaussian 09W 和 Spartan 14 软件进行。研究了两种报道的化合物与 B-DNA (1ZEW) 或蛋白质 (4MZI) 的分子对接。