Several DNA minor groove binders exhibit numerous therapeutic applications. The crystal structure demonstrating 2,5-bis[4-(N-cyclobutyldiaminomethyl)phenyl]furan binding within the minor groove of DNA has been reported by Simpson et al (2000 Bioorg. Med. Chem. Lett. 10 2593). In the present study, computational investigations on the title compound have been carried out which comprise geometry optimization, HOMO-LUMO, dipole moment, Molecular electrostatic potential(MEP), thermodynamic parameters, and IR assignments using the B3LYP/6-31G** method. The true minimum was long-established by the nonappearance of negative wavenumbers. A comparison of optimized parameters with crystallographic structure demonstrates slight variations in the conformations of the cyclobutyl groups. A small HOMO-LUMO gap indicates the high chemical reactivity and inter molecule charge transferability. The vibrational spectra of the molecule calculated in 400–3800 cm −1 region...

中文翻译：

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2,5-双[4-（n-环丁基二氨基甲基）苯基]呋喃的电子结构和振动分配

几种DNA小沟结合剂具有许多治疗应用。Simpson等人（2000 Bioorg。Med。Chem。Lett。10 2593）已经报道了证明2,5-双[4-（N-环丁基二氨基甲基）苯基]呋喃结合在DNA小沟内的晶体结构。在本研究中，已使用B3LYP / 6-31G **方法对标题化合物进行了计算研究，包括几何优化，HOMO-LUMO，偶极矩，分子静电势（MEP），热力学参数和IR分配。 。真正的最小值是由负波数不出现而建立的。优化参数与晶体结构的比较表明，环丁基的构象略有变化。小的HOMO-LUMO间隙表示较高的化学反应活性和分子间电荷转移能力。在400–3800 cm -1区域中计算出的分子的振动光谱...