Adsorption Properties of the New Anti-Cancer Drug Alectinib on CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP and HOMO–LUMO Investigations

被引：0

作者：

Masoome Sheikhi

Siyamak Shahab

Radwan Alnajjar

Mahin Ahmadianarog

机构：

[1] Islamic Azad University,Young Researchers and Elite Club, Gorgan Branch

[2] National Academy of Sciences of Belarus,Institute of Physical Organic Chemistry

[3] National Academy of Sciences of Belarus,Institute of Chemistry of New Materials

[4] Belarussian State University,Department of Chemistry, Faculty of Science

[5] ISEI BSU Minsk,Department of Chemistry

[6] University of Benghazi,Department of Chemistry, Malekan Branch

[7] University of Cape Town,undefined

[8] Islamic Azad University,undefined

来源：

Journal of Cluster Science | 2019年 / 30卷

关键词：

CNT(6,6-6) nanotube; Alectinib; DFT; Non-bonded interaction; Chemical shift tensor;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

In the present work, the non-bonding interaction of the new drug Alectinib and the CNT(6,6-6) nanotube has been studied at the B3LYP/6-31G* level of theory. Results have shown that the electronic properties, chemical shift tensors, and natural charges are sensitive to the adsorption on the CNT(6,6-6) nanotube. Furthermore, we studied the electronic spectra of the Alectinib and the complex CNT(6,6-6)/Alectinib by time dependent DFT (TD-DFT) method for investigation of the maximum wavelength value of the Alectinib before and after the non-bonded interaction with the CNT(6,6-6) nanotube. It was found that the adsorption of the compound Alectinib over the CNT(6,6-6) changed the value λmax as bathochromic shift.

引用

页码：83 / 96

页数：13

共 10 条

[1] Adsorption Properties of the New Anti-Cancer Drug Alectinib on CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP and HOMO-LUMO Investigations
Sheikhi, Masoome
Shahab, Siyamak
Alnajjar, Radwan
Ahmadianarog, Mahin
JOURNAL OF CLUSTER SCIENCE, 2019, 30 (01) : 83 - 96
[2] 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
Sheikhi, Masoome
Shahab, Siyamak
Khaleghian, Mehrnoosh
Kumar, Rakesh
APPLIED SURFACE SCIENCE, 2018, 434 : 504 - 513
[3] Theoretical Model for Surface Forces between Cytosine and CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Intermolecular Hydrogen Bond, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP, and HOMO–LUMO Investigations
Siyamak Masoome Sheikhi
Radwan Shahab
Mahin Alnajjar
Russian Journal of Physical Chemistry A, 2019, 93 : 2429 - 2443
[4] Theoretical Model for Surface Forces between Cytosine and CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Intermolecular Hydrogen Bond, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP, and HOMO-LUMO Investigations
Sheikhi, Masoome
Shahab, Siyamak
Alnajjar, Radwan
Ahmadianarog, Mahin
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 93 (12) : 2429 - 2443
[5] 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
Sheikhi, Masoome
Shahab, Siyamak
Khaleghian, Mehrnoosh
Hajikolaee, Fatemeh Haji
Balakhanava, Iryna
Alnajjar, Radwan
JOURNAL OF MOLECULAR STRUCTURE, 2018, 1160 : 479 - 487
[6] Interaction between new synthesized derivative of (E,E)-azomethines and BN(6,6-7) nanotube for medical applications: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations
Sheikhi, Masoome
Shahab, Siyamak
Filippovich, Liudmila
Khaleghian, Mehrnoosh
Dikusar, Evgenij
Mashayekhi, Mahsa
JOURNAL OF MOLECULAR STRUCTURE, 2017, 1146 : 881 - 888
[7] DFT Investigations(Geometry Optimization, UV/Vis, FT-IR, NMR, HOMO-LUMO, FMO, MEP, NBO, Excited States) and the Syntheses of New Pyrimidine Dyes
MASOOME Sheikhi
SIYAMAK Shahab
LIUDMILA Filippovich
EVGENIJ Dikusar
MEHRNOOSH Khaleghian
ChineseJournalofStructuralChemistry, 2018, 37 (08) : 1201 - 1222
[8] DFT Investigations (Geometry Optimization, UV/Vis, FT-IR, NMR, HOMO-LUMO, FMO, MEP, NBO, Excited States) and the Syntheses of New Pyrimidine Dyes
Masoome, Sheikhi
Siyamak, Shahab
Liudmila, Filippovich
Evgenij, Dikusar
Mehrnoosh, Khaleghian
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2018, 37 (08) : 1201 - 1222
[9] Spectroscopic Studies (Geometry Optimization, E → Z Isomerization, UV/Vis, Excited States, FT-IR, HOMO-LUMO, FMO, MEP, NBO, Polarization) and Anisotropy of Thermal and Electrical Conductivity of New Azomethine Dyes in Stretched Polymer Matrix
Siyamak Shahab
Masoome Sheikhi
Liudmila Filippovich
Mehrnoosh Khaleghian
Evgenij Dikusar
Hooriye Yahyaei
Mostafa Yousefzadeh Borzehandani
Silicon, 2018, 10 : 2361 - 2385
[10] Spectroscopic Studies (Geometry Optimization, E → Z Isomerization, UV/Vis, Excited States, FT-IR, HOMO-LUMO, FMO, MEP, NBO, Polarization) and Anisotropy of Thermal and Electrical Conductivity of New Azomethine Dyes in Stretched Polymer Matrix
Shahab, Siyamak
Sheikhi, Masoome
Filippovich, Liudmila
Khaleghian, Mehrnoosh
Dikusar, Evgenij
Yahyaei, Hooriye
Borzehandani, Mostafa Yousefzadeh
SILICON, 2018, 10 (05) : 2361 - 2385

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