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.
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.