Density functional investigation of CO and NO adsorption on TM-decorated C60 fullerene

Mahdy, A.M. El

doi:10.1016/j.apsusc.2016.04.037

Cited by 42 publications

(17 citation statements)

References 78 publications

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“…In fact, the Hg‐C bonds in phenylcyanamide and phenylmercury complexes are approximately 0.2 Å shorter than what we report for the +2:3 Hg‐C 24 derivative. The bond lengths for Cd‐C for cadmium‐cyclopentadienyl complexes are approximately 2.3 Å and the Zn‐C 24 bond lengths are slightly longer than that reported for Zn‐carbon distances in multidentate N‐heterocyclic carbene complexes and El Mahdy's Zn‐C 60 bond lengths . Charra et al also report that Cu‐C bond lengths are approximately 0.1 Å shorter in the multidentate N‐heterocylic complexes in comparison to the Cu‐C 24 , whereas the Ag‐C 24 bond lengths are comparable to the Ag‐C distances reported for CAg n clusters .…”

Section: Resultsmentioning

confidence: 86%

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄

Haynes

Lopez

Beran

2019

Int J of Quantum Chemistry

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Section: Resultsmentioning

confidence: 86%

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄

Haynes

Lopez

Beran

2019

Int J of Quantum Chemistry

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“…Hence C. Parlak et al, made a first-principles investigation using DFT theory along with B3LYP/M062X functional 6-31G(d) basis set and on the adsorption properties of IBP into Si-doped SWCNT and fullerene [ 206 ]. The literature on the accuracy of M062X functional to calculate the adsorption energies but the overestimation of the bandgap lead them to use B3LYP hybrid functional for bandgap calculations [ 207 , 208 ]. After the correction of basis set superposition error (BSSE), for a specific alignment of IBP where the O atom of (C—O) group of IBP was placed above Si atom to the CNT, the adsorption energy was observed as −16.73 kcal/mol with an adsorbate-adsorbent distance of 1.89 Å and bandgap 1.412 eV.…”

Section: Carbon-based Ldns For Drug Delivery and Sensing Applicationsmentioning

confidence: 99%

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Rahman

Hossain

Ferdous

2020

Journal of Molecular Liquids

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In this review article, we have presented a detailed analysis of the recent advancement of quantum mechanical calculations in the applications of the low-dimensional nanomaterials (LDNs) into biomedical fields like biosensors and drug delivery systems development. Biosensors play an essential role for many communities, e.g. law enforcing agencies to sense illicit drugs, medical communities to remove overdosed medications from the human and animal body etc. Besides, drug delivery systems are theoretically being proposed for many years and experimentally found to deliver the drug to the targeted sites by reducing the harmful side effects significantly. In current COVID-19 pandemic, biosensors can play significant roles, e.g. to remove experimental drugs during the human trials if they show any unwanted adverse effect etc. where the drug delivery systems can be potentially applied to reduce the side effects. But before proceeding to these noble and expensive translational research works, advanced theoretical calculations can provide the possible outcomes with considerable accuracy. Hence in this review article, we have analyzed how theoretical calculations can be used to investigate LDNs as potential biosensor devices or drug delivery systems. We have also made a very brief discussion on the properties of biosensors or drug delivery systems which should be investigated for the biomedical applications and how to calculate them theoretically. Finally, we have made a detailed analysis of a large number of recently published research works where theoretical calculations were used to propose different LDNs for bio-sensing and drug delivery applications.

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“…In chemisorption, new chemical bonds are formed between interacting molecules and therefore, the interatomic distances where the bonding occurs must be at a feasible length (Oura et al, 2003). As seen in Figure 2, calculated interatomic bond distances make it possible for chemisorption (De Silva et al, 2014;El Mahdy, 2016).…”

Section: Interaction Of Favipiravir and Sic 19mentioning

confidence: 99%

DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes

Alver

Parlak

Umar

et al. 2019

Main Group Metal Chemistry

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Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped C20 fullerenes and favipiravir in order to search for possible application of the systems as drug delivery vehicles. Density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) were used for the research. Molecular structures having the interaction edges of SiC19… OH in water and SiC19…C=O in gas phase were found as those most stable with binding energies of -57.28 kcal/mol and -43.46 kcal/mol correspondingly. The results and parameters found in this research may provide additional insights into drug delivery systems.

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Density functional investigation of CO and NO adsorption on TM-decorated C60 fullerene

Cited by 42 publications

References 78 publications

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes

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Density functional investigation of CO and NO adsorption on TM-decorated C60 fullerene

Cited by 42 publications

References 78 publications

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C24

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C24

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes

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Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄

Investigation into the molecular structure and energetic stability of endohedral and exohedral metallofullerene derivatives of C₂₄