AIM and NBO analyses on the interaction between SWCNT and cyclophosphamide as an anticancer drug: A density functional theory study

Felegari, Zahra; Monajjemi, Majid

doi:10.1142/s0219633615500212

Cited by 8 publications

(3 citation statements)

References 57 publications

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“…(Mohammadian et al, 2017;SamieiSoofi, Zare, & Monajjemi, 2018;Soofi et al, 2016) The HOMO, LUMO and the HOMO-LUMO gap are very essential for studying the electronic properties, reactivity and stability of structures. (Arivazhagan M & Meenakshi R, 2011;Lavallo, 2006) The ability of a donor electron is related to the energy of the HUMO (EHOMO) while the accept of an electron implies the energy of the LUMO (ELUMO) (Felegari & Monajjemi, 2015;Ghiasi & Parseh, 2014;Mıhçıokur & Özpozan, 2017;Mumit et al, 2020). Consequently, an effective interaction process is involved if the value of EHOMO increases and the value of ELUMO decreases.…”

Section: Introductionmentioning

confidence: 99%

Computational study of heterocyclic anticancer compounds through nbo method

Shekarkhand

Zare

Monajjemi

et al. 2022

Nexo Revista Científica

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In the present study NBO method contain the HOMO and the LUMO energies are calculated for 10 different heterocycles anticancer drug using B3LYP/6-31G(d,p). Frontier molecular orbitals (HOMO and LUMO) and Molecular Electrostatic Potential map of the compound was produced by using the π stacking of structures and anticancer activity of molecules. The NBO analysis was suggested that the molecular system contains π- π interaction, strong conjugative interactions and the molecule become more polarized owing to the movement of π-electron cloud from donor to acceptor. NBO, HOMO and LUMO energies, were investigated and Anticancer activity of Aromatic Heterocyclic compounds was investigated by NBO study and result was compared with our previous study about NICS and S-NICS of these 10 anticancer drug. the HOMO/LUMO gap of the heterocycle anticancer drug is significantly different from each other. The NBO method is used in both symmetric and asymmetric molecules and provides accurate information on the aromatics of the compound, especially the heterocyclic rings. It also provides accurate information in protected areas. Molecule 8 has the highest amount of HOMO and therefore aromaticity among the studied compounds which confirms the result of molecular orbital examination.

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Section: Introductionmentioning

confidence: 99%

Computational study of heterocyclic anticancer compounds through nbo method

Shekarkhand

Zare

Monajjemi

et al. 2022

Nexo Revista Científica

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“…The use of the PCM model in the DFT is a good method for investigating solvent effects. 15 In our pursuit of an improved synthetic method for the preparation of organic compounds, the M06-2x functional 16 using the 6-311++G(d,p) basis set 17 was used in the studied solvents (toluene, acetone, ethanol), and the obtained data was compared with the same properties in the gas phase to determine their electronic and spectroscopic properties, and to benefit from two major types of effects: solvent effects on solubility of benzothiazole components and solvent effects on chemical thermodynamics including those affecting the products. 18 Moreover an attempt is made to supply further qualitative chemical insights using the donor-acceptor interaction energies, nucleus independent chemical shift (NICS) techniques, 19−22 and natural bond orbital (NBO) analysis.…”

Section: Introductionmentioning

confidence: 99%

DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives

Miar

Shiroudi

Pourshasian

et al. 2020

JSCS

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In this work, to determine natural bond orbital (NBO) analysis, solvation and substituent effects for electron-releasing substituents (CH3, OH) and electron-withdrawing derivatives (Cl, NO2, CF3) in para positions on the molecular structure of the synthesized 3-phenylbenzo[d] thiazole-2(3H)-imine derivatives 1?6 [H (1), CH3 (2), Cl (3), OH (4), CF3 (5), NO2 (6)] in the selected solvents (acetone, toluene, and ethanol) and gas-phase employing polarizable continuum method (PCM) model were studied at the M06-2x/6-311++G(d,p) level of theory. The relative stability of the studied compounds was affected by the possibility of intramolecular interactions between substituents and the electron donor/acceptor centers of the thiazole ring. Furthermore, atomic charges electron density, chemical thermodynamics, energetic properties, dipole moments, and the nucleus-independent chemical shifts (NICS) of the studied compounds and their relative stability are considered. The dipole moment values and the HOMO-LUMO energy gap reveal the different charge transfer possibilities within the considered molecules. Frontier molecular orbital (FMO) analysis revealed that compound 6 has very small HOMO-LUMO energy gaps in the considered phases, and is thus kinetically less stable. The obtained HOMO-LUMO energy gap corresponds to intramolecular hyperconjugative interactions ?? ?*. Finally, NBO analysis is carried out to demonstrate the charge transfer between localized bonds and lone pairs.

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“…The lids consist of hexagonal crystalline structures (six-membered ring structures) and a total of six pentagonal structures (five-membered ring structures) placed here and there in the hexagonal structure [86][87][88][89][90][91][92][93][94][95][96][97][98][99] . The first report by Iijima was on the multiwall form, coaxial carbon cylinders with a few tens of nanometers in outer diameter.…”

Section: Introductionmentioning

confidence: 99%

Nano Particles @ Calix Arenas Via Aqueous Solution

Dehghani¹

2015

Orient. J. Chem

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The electronic structure and magnetic properties of Al 2 O 3 , GaN and Fe 3 O 4 @ Calix (8) COOH have been studied using ONIOM and DFT methods. The studies focus on how to improve the adsorption of some nano particles solution aqueous for achieving good magnetic and functionalized potential performances. The results revealed that the Fe3O4@ Calix (8) COOH and some of its derivations exhibited better thermodynamic stability. Furthermore, the particle size and magnetic property of the GaN@ Calix (8) COOH nanoparticles can be controlled by the aqueous. The electrical properties such as NMR Shielding, electron densities, energy densities, potential energy densities, ELF, LOL, ellipticity of electron density, eta index and ECP for nanoparticles@ Calix (8)COOH have been calculated.

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AIM and NBO analyses on the interaction between SWCNT and cyclophosphamide as an anticancer drug: A density functional theory study

Cited by 8 publications

References 57 publications

Computational study of heterocyclic anticancer compounds through nbo method

Computational study of heterocyclic anticancer compounds through nbo method

DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives

Nano Particles @ Calix Arenas Via Aqueous Solution

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