Back to Search
Start Over
Interaction Between New Anti-cancer Drug Syndros and CNT(6,6-6) Nanotube for Medical Applications: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited state), FMO, MEP and HOMO-LUMO Investigation
- Source :
- Applied Surface Science. 434:504-513
- Publication Year :
- 2018
- Publisher :
- Elsevier BV, 2018.
-
Abstract
- In the present work, Density Functional Theory (DFT) was first time employed to investigate the interaction between new drug (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (Syndros) and the CNT(6,6-6) Nanotube in the gaseous phase. The interaction effects of compounds Syndros and CNT (6,6-6) nanotube on the electronic properties, chemical shift tensors and natural charge was also determined and discussed. The electronic spectra of the Syndros and the complex CNT(6,6-6)/Syndros in the gas phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for the formation of adsorption effect on maximum wavelength of the Syndros. Nucleus-Independent Chemical Shifts (NICS) calculations have also been carried out for the compound Syndors and the complex CNT(6,6-6)/Syndros and the aromaticity of the compound Syndors before and after interaction with the CNT(6,6-6) Nanotube was investigated.
- Subjects :
- Nanotube
Materials science
Chemical shift
General Physics and Astronomy
Aromaticity
02 engineering and technology
Surfaces and Interfaces
General Chemistry
Time-dependent density functional theory
010402 general chemistry
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
0104 chemical sciences
Surfaces, Coatings and Films
Computational chemistry
Excited state
Molecule
Physical chemistry
Density functional theory
0210 nano-technology
HOMO/LUMO
Subjects
Details
- ISSN :
- 01694332
- Volume :
- 434
- Database :
- OpenAIRE
- Journal :
- Applied Surface Science
- Accession number :
- edsair.doi...........ac6b577773ea74c00530ef22694f2c01
- Full Text :
- https://doi.org/10.1016/j.apsusc.2017.10.154