Alprazolam Adsorption on the Surface of Boron Nitride Nanocage (B12N12): A DFT Investigation

被引：9

作者：

Sarvestani, M. R. Jalali ^{[1
]}

Doroudi, Z. ^{[2
]}

机构：

[1] Islamic Azad Univ, Yadegar E Imam Khomeini RAH Shahr E Rey Branch, Young Researchers & Elite Club, Tehran, Iran

[2] Islamic Azad Univ, Dept Chem, Yadegar E Imam Khomeini RAH Shahre Rey Branch, Tehran, Iran

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2021年 / 95卷 / SUPPL 2期

关键词：

adsorption; DFT; alprazolam; B12N12; POTENTIAL SENSOR; PHARMACEUTICAL FORMULATION; AQUEOUS-SOLUTIONS; CAGE; NANOCLUSTERS; FULLERENE; FEATURES; REMOVAL; DRUG;

D O I：

10.1134/S0036024421150231

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this study, the detection of alprazolam by boron nitride nanocage has been investigated by infra-red (IR), natural bond orbital (NBO), and frontier molecular orbital (FMO) computations. The calculated values of adsorption energy, Gibbs free energy changes and thermodynamic equilibrium constants showed alprazolam interaction with B12N12 is spontaneous, irreversible and experimentally possible. The calculated values of specific heat capacity (CV) and adsorption enthalpy changes demonstrated alprazolam adsorption is exothermic and the thermal conductivity of B12N12 improved significantly during the interaction process and BN nanocage can be used for fabrication of new thermal sensors for determination of alprazolam. The computed DOS spectrums showed the bandgap of B12N12 has decreased sharply from 14.864 to 5.233 eV and BN nanocage is a suitable sensing material for construction of novel electrochemical sensors to alprazolam detection.

引用

页码：S338 / S345

页数：8

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