Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies

IF 1.4 3区 管理学 Q2 INFORMATION SCIENCE & LIBRARY SCIENCE
Mohammad Reza Jalali Sarvestani, R. Ahmadi, Behnam Farhang Rik
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引用次数: 31

Abstract

In this research, the performance of single-walled carbon nanotube (SWCN) as a sensor and nanocarrier for procarbazine (PC) was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations. All of the computations were done using the density functional theory method in the B3LYP/6-31G (d) level of theory The calculated negative values of adsorption energy, enthalpy changes, Gibbs free energy changes showed the PC interaction with SWCN is exothermic, spontaneous and experimentally possible. The increasing of specific heat capacity (CV) of SWCN after adsorption of PC showed the thermal conductivity improved during the interaction process and this nanostructure is an excellent sensing material for the detection of PC. The NBO results demonstrate in all of the evaluated conformers a chemical bond with SP3 hybridization is formed between the medicine and SWCN. The great values of thermodynamic constants showed the adsorption process is irreversible and SWCN is not a suitable nanocarrier for delivery of PC. The density of states (DOS) spectrums showed the bandgap of SWCN decreased sharply after the adsorption of PC and this nanomaterial can be used as a sensor for electrochemical detection of PC.
异丙嗪在单壁碳纳米管表面的吸附:DFT研究
本研究通过红外(IR)、自然键轨道(NBO)、前沿分子轨道(FMO)计算,研究了单壁碳纳米管(SWCN)作为丙卡嗪(PC)传感器和纳米载体的性能。所有的计算都是在B3LYP/6-31G (d)理论水平上使用密度泛函数理论方法进行的。计算得到的吸附能、焓变、吉布斯自由能变化的负值表明PC与SWCN的相互作用是放热的、自发的和实验上可能的。吸附PC后,SWCN的比热容(CV)增加,表明在相互作用过程中,SWCN的导热性得到改善,是检测PC的优良传感材料。NBO结果表明,在所有评估的构象中,药物与SWCN之间形成了SP3杂化的化学键。热力学常数的大值表明吸附过程是不可逆的,SWCN不是一种合适的纳米载体。态密度(DOS)谱显示,SWCN吸附PC后带隙急剧减小,该纳米材料可作为PC的电化学检测传感器。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
College & Research Libraries
College & Research Libraries INFORMATION SCIENCE & LIBRARY SCIENCE-
CiteScore
3.10
自引率
22.20%
发文量
63
审稿时长
45 weeks
期刊介绍: College & Research Libraries (C&RL) is the official scholarly research journal of the Association of College & Research Libraries, a division of the American Library Association, 50 East Huron St., Chicago, IL 60611. C&RL is a bimonthly, online-only publication highlighting a new C&RL study with a free, live, expert panel comprised of the study''s authors and additional subject experts.
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