A DFT study on the detection of isoniazid drug by pristine, Si and Al doped C70 fullerenes

Li, Mingli; Yan-gang, Wei; Zhang, Guohua; Wang, Fujun; Li, Mingxuan; Soleymanabadi, Hamed

doi:10.1016/j.physe.2019.113878

Cited by 68 publications

(11 citation statements)

References 42 publications

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“…where T is the temperature in K, K is the Boltzmann's constant ($2 Â 10 À3 kcal mol À1 K À1 ), and w is the used frequency. Experimentally, a sensor can be recovered by exposure to vacuum UV light 61 with frequency (10 12 to 3 Â 10 14 s À1 ) and temperature (298-350 K); we calculated the recovery time taking w ¼ 10 12 s À1 and T ¼ 298 K. [62][63][64] According to the equation, the recovery time increases in an exponential manner with the increase in the adsorption energy. As the adsorption energies of the nanosheets toward the CO gas molecules are higher than that of the SO 2 gas molecules, the recovery times are higher for CO gas than the SO 2 gas molecules.…”

Section: Adsorption Of Co and So 2 On The Nanosheetsmentioning

confidence: 99%

In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors

et al. 2021

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Section: Adsorption Of Co and So 2 On The Nanosheetsmentioning

confidence: 99%

In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors

et al. 2021

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“…If the adsorption of a material changes the work function (Φ) value of the sensor, it affects the gate voltage, gives an electrical signal, and helping chemical recognition [ 65 , 66 ]. The Φ is assumed to be the amount of energy required to remove an electron from the Fermi level.…”

Section: Resultsmentioning

confidence: 99%

The supramolecularly complexes of calix[4]arene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): a DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing

Yüksel

Köse

Fellah

2021

J Incl Phenom Macrocycl Chem

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While the world is in search of a vaccine that can cure COVID-19 disease, favipiravir is the most commonly used antiviral drug in the treatment of patients during the pandemic process. In this study, we investigated the host–guest interaction between the popular supramolecule calix[4]arene derivatives and the favipiravir drug by using the DFT (Density Functional Theory) method. The B3LYP hybrid method and 6-31G (d,p) basis set were utilized to determine the optimized structures of the host and guest molecules and their complexes. The negative adsorption energy (∆E) and adsorption enthalpy (∆H) calculated for the complexes formed between calix[4]arene compounds and favipiravir drug molecule mentioned that adsorption of favipiravir molecule was an exothermic process on calix[4]arene structures. On the other hand, among the calixarene derivatives in the study, Gibbs free energy change (∆G) value for the adsorption was only negative on calix[4]arene4 molecule. The infrared spectroscopy (IR) calculations were performed by examining the C=O, O–H and NH 2 vibrational frequencies to see the adsorption behavior in the favipiravir-calix[4]arene complex. After adsorption of the favipiravir molecule, HOMO–LUMO gap values decreased significantly for the structures and therefore electrical conductivity increased proportionally. In addition, sensor response factors, Fermi energy levels and workfunction changes of calix[4]arene derivatives were calculated and examined. Charge transfer between the four calix[4]arene compounds and the favipiravir molecule has occurred after adsorption. This attributes that calix[4]arene derivatives can be used as a well-suited favipiravir sensor (electronic and workfunction) and adsorbent at room temperature. Based on the calculations made to see the solvent effect on the adsorption of favipiravir it was determined that it did not affect the interaction between the drug molecule and the calix[4]arene compound too much and the adsorption energy turned into a slightly less negative value.

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“…As a result of the chemical present in the environment, there is an increase in electrical conductivity. Adsorption of a component alters the workfunction (Φ) value of the sensor, which moves the gate voltage, generates an electrical signal, and assists chemical recognition [34]. The amount of energy required to remove an electron from the Fermi level is known as Φ [35].…”

Section: Resultsmentioning

confidence: 99%

“…Here EF equals to the energy of Fermi level and Vel(+∞) equals to the electrostatic potential energy of the electron located far from the surface of material. The value of Vel(+∞) was then taken to be zero [33,34]. Assuming the Vel(+∞) and Φ values equivalent to zero and -EF , respectively.…”

Section: Resultsmentioning

confidence: 99%

Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study

Yüksel

Köse

Fellah

2021

Turkish Computational and Theoretical Chemistry

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In this research, the adsorption and detection abilities of Fe and Co doped graphene structures for methyl-mercaptan molecule were investigated by Density Functional Theory (DFT) method. B3LYP hybrid functional and LANL2DZ/6-31G(d,p) basis sets were used in the calculations. At the end of the adsorption processes, Fe and Co doped graphene structures were determined to be suitable adsorbents for the methylmercaptan molecule. In addition, charge transfer happened from the methyl-mercaptan molecule to the Fe and Co-doped graphene structures. The electronic sensor and the Φ-type sensor properties were also investigated and it was determined that Fe-graphene structure could be only used as an electronic sensor for methyl-mercaptan molecule at room temperature.

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A DFT study on the detection of isoniazid drug by pristine, Si and Al doped C70 fullerenes

Cited by 68 publications

References 42 publications

In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors

In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors

The supramolecularly complexes of calix[4]arene derivatives toward favipiravir antiviral drug (used to treatment of COVID-19): a DFT study on the geometry optimization, electronic structure and infrared spectroscopy of adsorption and sensing

Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study

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