Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies
< p>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 fun...
Main Authors: | , , |
---|---|
Format: | Article |
Language: | English |
Published: |
Iranian Chemical Science and Technologies Association
2020-10-01
|
Series: | Chemical Review and Letters |
Subjects: | |
Online Access: | http://www.chemrevlett.com/article_110451_9338ea28b8a8fcce5ff1e3ba1c020e68.pdf |
id |
doaj-27439a1dbbef4beb82212f3b9e8e6124 |
---|---|
record_format |
Article |
spelling |
doaj-27439a1dbbef4beb82212f3b9e8e61242021-02-05T22:28:49ZengIranian Chemical Science and Technologies AssociationChemical Review and Letters2676-72792645-49472020-10-013417517910.22034/crl.2020.110451110451Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studiesMohammad Reza Jalali Sarvestani0Roya Ahmadi1Behnam Farhang Rik2Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, IranDepartment of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranDepartment of Inorganic Chemistry, Faculty of Chemistry, Tehran North Branch, Islamic Azad University, Tehran, Iran< p>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.http://www.chemrevlett.com/article_110451_9338ea28b8a8fcce5ff1e3ba1c020e68.pdfprocarbazinedftcarbon nanotubeadsorption |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Mohammad Reza Jalali Sarvestani Roya Ahmadi Behnam Farhang Rik |
spellingShingle |
Mohammad Reza Jalali Sarvestani Roya Ahmadi Behnam Farhang Rik Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies Chemical Review and Letters procarbazine dft carbon nanotube adsorption |
author_facet |
Mohammad Reza Jalali Sarvestani Roya Ahmadi Behnam Farhang Rik |
author_sort |
Mohammad Reza Jalali Sarvestani |
title |
Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies |
title_short |
Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies |
title_full |
Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies |
title_fullStr |
Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies |
title_full_unstemmed |
Procarbazine adsorption on the surface of single walled carbon nanotube: DFT studies |
title_sort |
procarbazine adsorption on the surface of single walled carbon nanotube: dft studies |
publisher |
Iranian Chemical Science and Technologies Association |
series |
Chemical Review and Letters |
issn |
2676-7279 2645-4947 |
publishDate |
2020-10-01 |
description |
< p>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. |
topic |
procarbazine dft carbon nanotube adsorption |
url |
http://www.chemrevlett.com/article_110451_9338ea28b8a8fcce5ff1e3ba1c020e68.pdf |
work_keys_str_mv |
AT mohammadrezajalalisarvestani procarbazineadsorptiononthesurfaceofsinglewalledcarbonnanotubedftstudies AT royaahmadi procarbazineadsorptiononthesurfaceofsinglewalledcarbonnanotubedftstudies AT behnamfarhangrik procarbazineadsorptiononthesurfaceofsinglewalledcarbonnanotubedftstudies |
_version_ |
1724282839405428736 |