Covalent hybridization of CNT by thymine and uracil: A computational study

Mirzaei, Mahmoud; Kalhor, Hamid Reza; Hadipour, Nasser L.

doi:10.1007/s00894-010-0771-z

Cited by 42 publications

(7 citation statements)

References 18 publications

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“…Density functional theory (DFT) calculations [15][16][17][18][19] were carried out using the B3LYP functional and the 3-21G* basis set to obtain the optimized structures (Chart 1) by the Gaussian program [20][21][22][23][24]. Subsequently, molecular orbital properties including the energy levels of highest occupied and lowest unoccupied molecular orbitlas (HOMO and LUMO) have been evaluated for the optimized structures at the same theoretical level.…”

Section: Computational Detailsmentioning

confidence: 99%

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et al. 2020

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In this work, phthalocyanine and its OCH3 derivatives were investigated to see their photosensitization characteristics for producing singlet molecular oxygen, which is important in photodynamic therapy type-II. All structures were first optimized to achieve the minimized energy 3D models Subsequently, they were prepared for the photosensitization investigations. All the experiments were conducted based on the density functional theory calculations. The energy absorption and emission observed between the occupied and unoccupied molecular orbitals based on the required energy for excitation and the corresponding energy of emission. The results indicated that the OCH3 models could be expected to be safer than the original phthalocyanin by their required energy at longer wavelengths. The ratio of singlet molecular oxygen generation was found to be 1:1 for each of the OCH3 derivatives.

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Section: Computational Detailsmentioning

confidence: 99%

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et al. 2020

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“…L13 is the original thio-keto form, L12 and L23 are the tautomeric thiol-keto forms, L14 and L34 are the tautomeric thio-enol forms, and L24 is the tautomeric thiol-enol form. All six structures have been optimized by the B3LYP/6-311++G** density functional theory (DFT) methodology as implemented in the Gaussian package [16][17][18][19] to evaluate the minimized-energy geometries for further electronic investigations.…”

Section: Computational Detailsmentioning

confidence: 99%

Lactoperoxidase inhibition by tautomeric propylthiouracils

2019

Asian J. Green Chem.

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Lactoperoxidase (LPO) enzyme inhibition by tautomeric propylthiouracil (PTU) structures have been investigated in this work based on the in silico methodologies. Six possible PTU structures have been optimized to obtain their energy-minimized structures based on quantum mechanics computations. Afterwards, their interactions with LPO enzyme have been evaluated based on molecular docking simulations. The results indicated that the structural changes of PTU analogues could perturbate the interaction properties, in which it could be seen by either the magnitudes of binding energies or the types of interacting amino acids. In this work, the original thio-keto structure of PTU showed better interaction properties with LPO enzyme; however, the properties for other PTU derivatives have been deviated from this reference model. It is known that the tautomerism is common for biological structures; therefore, exploring their arisen effects on the structural properties and activities could reveal insightful information for judging their potency and efficacy.

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“…1 and 2) are listed in Table 4. Possibilities of combinations of U, the characteristic RNA nucleobase, with nanostructures have been studied by earlier works [26][27][28]. The UN 1 , the atom of connection site, makes direct C 1 -N 1 bond with the CNT to make the CNT-U hybrids.…”

Section: Quadrupole Coupling Constantsmentioning

confidence: 99%

“…1 and 2). Possibilities of formations of U-modified CNTs have been approved by earlier works to show the capability of employing U nucleobase, RNA characteristic nucleobase, for structural modifications of CNTs [16,[25][26][27][28]. Chemical modifications of tubular tips by the U nucleobases have been done to make stable single-standing hybrid structures in this work.…”

Section: Introductionmentioning

confidence: 97%

Functionalization of (n, 0) CNTs (n = 3–16) by uracil: DFT studies

et al. 2018

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Density functional theory (DFT) calculations were performed to investigate stabilities and properties for uracil (U)-functionalized carbon nanotubes (CNTs). To this aim, the optimized molecular properties were evaluated for (n, 0) models of CNTs (n = 3-16) in the original and U-functionalized forms. The results indicated that the dipole moments and energy gaps were independent of tubular diameters whereas the binding energies showed that the U-functionalization could be better achieved for n = 8-11 curvatures of (n, 0) CNTs. Further studies based on the evaluated atomic-scale properties, including quadrupole coupling constants (CQ), indicated that the electronic properties of atoms could detect the effects of diameters variations of (n, 0) CNTs, in which the effects were very much significant for the atoms around the U-functionalization regions. Finally, the achieved results of singular U, original CNTs, and CNT-U hybrids were compared to each other to demonstrate the stabilities and properties for the U-functionalized (n, 0) CNTs.

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Covalent hybridization of CNT by thymine and uracil: A computational study

Cited by 42 publications

References 18 publications

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Lactoperoxidase inhibition by tautomeric propylthiouracils

Functionalization of (n, 0) CNTs (n = 3–16) by uracil: DFT studies

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