Abstract

A novel Schiff base of N¹,N⁵-Bis(salicylidene) tetraethylene pentamine (BSTEPA) was synthesized by using reflux method. The prepared molecule has been characterized using ¹H NMR and IR spectral methods. The complete vibrational characterization of the molecule was performed using experimental (FTIR and FT-Raman) spectra and calculations at Density Functional Theory (DFT) level. In order to perform a detailed vibrational spectroscopic analysis of BSTEPA, Fourier Transform Infrared (FTIR) and Fourier Transform Raman (FT-Raman) spectra were recorded in condensed phase and used as such. Density Functional Theory calculations in the B3LYP/6-31G** level have been carried out on the title molecule in order to determine the optimized geometry and vibrational wavenumbers. The ultraviolet visible (UV–Vis) spectra of BSTEPA were recorded in the range of 300–500 nm for various solvents. The natural bond orbital and frontier molecular orbital analyses were also performed at same DFT level of calculations.

Graphic Abstract

中文翻译：

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对新型Schiff碱配体2，2'-[（（1z，14e）-2，5，8,8,11,14-pentaazapentadeca-1，14-diene-diyl] diphenol的合成和表征的实验和计算见解

摘要

利用回流法合成了一种新型的N ¹，N ^5-双（水杨基）四亚乙基五胺（BSTEPA）的席夫碱。使用¹对所制备的分子进行了表征1 H NMR和IR光谱法。使用实验性光谱（FTIR和FT-Raman）以及在密度泛函理论（DFT）级别上的计算对分子进行完整的振动表征。为了对BSTEPA进行详细的振动光谱分析，以凝聚相记录了傅立叶变换红外（FTIR）和傅立叶变换拉曼（FT-Raman）光谱。为了确定最佳的几何形状和振动波数，已经对标题分子进行了B3LYP / 6-31G **级的密度泛函理论计算。各种溶剂在300–500 nm范围内记录了BSTEPA的紫外可见（UV–Vis）光谱。天然键轨道和前沿分子轨道分析也以相同的DFT计算水平进行。

图形摘要