Adsorption properties of the molecule resveratrol on CNT(8,0-10) nanotube: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

作者：Sheikhi Masoome^*; Shahab Siyamak^*; Khaleghian Mehrnoosh; Hajikolaee Fatemeh Haji; Balakhanava Iryna; Alnajjar Radwan

来源：Journal of Molecular Structure, 2018, 1160: 479-487.

DOI：10.1016/j.molstruc.2018.01.005

• CNT(8,0-10) nanotube
• Resveratrol
• DFT
• Interaction
• Chemical shift tensor

In the present work the adsorption properties of the molecule Resveratrol (RSV) (trans-3,5,4'-Trihy-droxystilbene) on CNT(8,0-10) nanotube was investigated by Density Functional Theory (DFT) in the gaseous phase for the first time. The non-bonded interaction effects of compounds RSV and CNT(8,0-10) nanotube on the electronic properties, chemical shift tensors and natural charge were determined and discussed. The electronic spectra of the RSV and the complex CNT(8,0-10)/RSV in the gaseous phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for investigation of the maximum wavelength value of the RSV before and after the non-bonded interaction with the CNT(8,0-10) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex RSV at maximum wavelength.

• 出版日期2018-5-15