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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

Authors :
Masoome Sheikhi
Mehrnoosh Khaleghian
Rakesh Kumar
Siyamak Shahab
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.

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