The molecular dynamics simulations of the structure of the N ^′-(adamantan-2-ylidene) benzohydrazide followed by the quantum chemical calculations at the DFT level of theory have identified four stable conformers of this potential antibacterial agent in solution: one “central” cis- and three (“central”, “left” and “right”) trans-conformers. The UV-Vis absorption spectrum in the 220–320 nm region in the ethanol solution reveals two bands that can be primarily explained based on the ab initio calculations of the spectral characteristics of the “side” trans-conformers at the MRPT level of theory. However, the close energy values for the calculated cis- S ₁ ← S ₀ and “side” trans- S ₂ ← S ₀ transitions cannot exclude the presence of cis-conformer in solution. Therefore, the data obtained show that the coexistence of both trans-conformers and cis-conformer should be taken into consideration when studying the pharmaceutical properties of the title molecule.

Results of theoretical and experimental studies of the N ^′-(adamantan-2-ylidene)benzohydrazide, a newly synthesized potential antibacterial agent. We have calculated the structures and UV-Vis spectra for four conformers of the title molecule at the DFT and MRPT levels of theory. Our calculations for the “side” trans-conformers were found to describe the two observed UV-Vis absorption bands in the ethanol. The study is valuable for spectroscopists since adamantane-containing molecules are important for applications in the pharmaceutical chemistry.

中文翻译：

---

N'-（金刚烷-2-亚烷基）苯甲酰肼（一种潜在的抗菌剂）在溶液中的结构：分子动力学模拟，量子化学计算和紫外可见光谱研究

N ^' -（金刚烷-2-亚烷基）苯甲酰肼结构的分子动力学模拟，然后在DFT理论水平上进行了量子化学计算，确定了溶液中该潜在抗菌剂的四个稳定构象体：一个“中心”顺式-和三个（“中央”，“左”和“右”）反式符合者。在乙醇溶液中的220-320纳米的区域中的UV-Vis吸收光谱表明，可以主要解释基于所述两个频带从头的“侧面”的光谱特性计算反式在理论的MRPT水平-conformers。然而，对于计算的密切能量值顺-小号 ₁ ←小号 ₀和“侧面”的反式-小号 ₂ ←小号 ₀转变不能排除存在顺-conformer在溶液中。因此，获得的数据表明，在研究标题分子的药物特性时，应同时考虑反式-顺式和顺式-顺式的共存。

新合成的潜在抗菌剂N ^' -（金刚烷-2-亚基）苯并肼的理论和实验研究结果。我们已经在理论的DFT和MRPT水平上计算了标题分子的四个构象异构体的结构和UV-Vis光谱。发现我们对“侧”反式构象异构体的计算描述了乙醇中观察到的两个UV-Vis吸收带。这项研究对光谱学家来说是有价值的，因为含金刚烷的分子对于药物化学中的应用很重要。