Abstract

The adsorption behavior of atenolol molecule over the pristine carbon nanotube and boron nitride nanotube as well as functionalized carbon nanotube was performed employing the B3LYP and CAM-B3LYP methods with 6-311G(d, p) basis set in two phases (gas and water solution). We used natural bond orbital, non-covalent interactions and the quantum theory of atoms in molecules to investigate the hydrogen bonds, interaction energies and charge transfers between the atenolol drug and nanosystems. In all cases, the process of intermolecular interaction between atenolol and nanosystems is exothermic showing that the optimized complexes are stable. The hydrogen-bonding interactions between drug and CNT–(COOH)₃ play an important role for the different kinds of adsorption. In addition, data showed that there is a large charge donation and back-donation for atenolol adsorption on the surface of CNT–(COOH)₃. Results indicated that although in the case of pristine carbon nanotube, the adsorption is weak, functionalization of carbon nanotube with –COOH groups can effectively modify the surface of nanotubes towards atenolol molecules adsorption and improve their solubility in water solution.

中文翻译：

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CAM-B3LYP DFT研究阿替洛尔在氮化硼和碳纳米管表面的吸附以及表面羧基的影响

摘要

采用B3LYP和CAM-B3LYP方法，以6-311G（d，p）为基础，在两相（气相和水溶液中）中进行了阿替洛尔分子在原始碳纳米管和氮化硼纳米管以及功能化碳纳米管上的吸附行为。）。我们使用自然键轨道，非共价相互作用和分子中的原子量子理论研究了阿替洛尔药物与纳米系统之间的氢键，相互作用能和电荷转移。在所有情况下，阿替洛尔和纳米系统之间的分子间相互作用过程都是放热的，表明优化的配合物是稳定的。药物与CNT–（COOH）₃之间的氢键相互作用对不同种类的吸附起重要作用。此外，数据显示，在CNT-（COOH）₃表面上，大量的电荷捐赠和反捐赠有助于阿替洛尔的吸附。结果表明，尽管在原始碳纳米管的情况下，吸附较弱，但具有–COOH基团的碳纳米管的功能化可以有效地修饰纳米管的表面，使其对阿替洛尔分子具有吸附作用，并提高其在水溶液中的溶解度。