Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS₂for NH₃gas detection

RSC Advances, Journal Year: 2022, Volume and Issue: 12(40), P. 25992 - 26010

Published: Jan. 1, 2022

2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their doped boron (B@MoS2-QD), nitrogen (N@MoS2-QD), phosphorus (P@MoS2-QD), silicon (Si@MoS2-QD) surfaces have been theoretically investigated using density functional theory (DFT) computation to understand mechanistic sensing ability, such as conductivity, selectivity, sensitivity toward NH3 gas. The results from electronic properties showed that P@MoS2-QD had the lowest energy gap, which indicated an increase in electrical conductivity better adsorption behavior. By carrying out comparative studies m062-X, ωB97XD, B3LYP, PBE0 methods at 6-311G++(d,p) level of theory, most negative values were observed ωB97XD for surface, signifying preferred chemisorption surface detection. provided this study also indicate dopant is a promising material monitoring ammonia gas real world. We hope research work will provide informative knowledge experimental researchers realize potential dopants, specifically candidate sensors detect

Language: Английский

---

Modeling of pristine, Ir- and Au-decorated C60 fullerenes as sensors for detection of hydroxyurea and nitrosourea drugs

Journal of environmental chemical engineering, Journal Year: 2022, Volume and Issue: 10(6), P. 108802 - 108802

Published: Oct. 17, 2022

Language: Английский

---

Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for organic solar cells

Materials Science and Engineering B, Journal Year: 2023, Volume and Issue: 291, P. 116392 - 116392

Published: Feb. 24, 2023

Language: Английский

---

Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 387, P. 122657 - 122657

Published: July 24, 2023

Language: Английский

---

Photoluminescence property and solvation studies on (E)-N-(pyrimidin-2yl)-4-((3,4,5-trimethoxy benzylidede) amino) benzene sulfonamide; Synthesis, structural, topological analysis, antimicrobial activity and molecular docking studies

Inorganic Chemistry Communications, Journal Year: 2023, Volume and Issue: 155, P. 111019 - 111019

Published: July 3, 2023

Language: Английский

---

Synthesis, solvent role in TD-DFT (IEFPCM model), fluorescence and reactivity properties, topology and molecular docking studies on sulfathiazole derivative

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 400, P. 124570 - 124570

Published: March 25, 2024

Language: Английский

---

Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents

Chemical Physics Impact, Journal Year: 2022, Volume and Issue: 5, P. 100122 - 100122

Published: Nov. 7, 2022

• Some novel compounds Synthesized as antiviral drug for HBC and HCV NBO analysis used to explain charge transfer of the synthesized leading stability The titled molecules gave better binding affinity compared Tolbivudine Sofosbuvir which are standard drugs compound C, has highest second order perturbation energies but least reactive. need particularly hepatitis B (HBV) C (HCV) virus cannot be over emphasized hence, this work focuses on intermolecular interaction three diazenylphenyl compounds; 5-((E)-(4-((E)-(3-hydroxy-nitrosonaphthalen-1-yl)diazinyl)phenyl)diazinyl)-3,8a-dihydroquinolin-8-ol, (Z)-4-(E-(4-(E)-(2,4-dihydroxyphenyl)phenyl)diazinyl-2-(hydroxyamino)-4a,8a-dihyroapthalen-1(2H)-one, 4-((E)-(4-((E)-(2-hydroxy-3-nitrosophenyl)diazenyl)phenyl)diazenyl)-4a,8a-dihydronaphthalen-1(4H)-one depicted A, respectively. We have performed a comprehensive quantum computational study ascertain likeness molecules. Interestingly, Compound was found most stable A B. In Density state (DOS) studies, hydrogen observed peak in antibonding region whereas carbon values at bonding molecular orbitals. energies. dynamics simulation individual indicate that + 4MWF complex energy than other complexes RMSD targeted K7F, 6CWT, 5YAX proteins more conformationally when bound with Antiviral property investigated by docking selected viral proteins. studied were Telbivudine sofosbuvir drugs.

Language: Английский

---

Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide

Computational and Theoretical Chemistry, Journal Year: 2023, Volume and Issue: 1226, P. 114218 - 114218

Published: June 27, 2023

Language: Английский

---

Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100291 - 100291

Published: Aug. 27, 2023

The concerning toxicity associated with Hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over years. To address this adverse effect, there is a critical need for smart and targeted delivery system (Nano carrier) that can effectively deliver to tumor site while minimizing side effects patient. In study, we employed density functional theory computations at (DFT)/ωB97XD/6-311++G (d, p) level of evaluate adsorption properties functionalized boron-doped graphene (BGP) surfaces, namely COOH@BGP, NH2@BGP, OH@BGP, HU drug. electronic analysis revealed COOH@BGP/HXU (M2) exhibited most favorable reactivity energy gap value 5.3756eV, making it reactive surface compared other complexes investigated. Moreover, comprehensive natural bond orbital was conducted investigate hyper-conjugative effects, hybridization, charge transfer, H-bonding interactions systems studied. results confirmed following trend: HXU-COOH@BGP > HXU-OH@BGP (K2) HXU-NH2@BGP (Q2). Additionally, topological (QTAIM) Non-covalent interaction (NCI) were performed ascertain forces play. strongly support electrostatic force M2 complex, suggesting presence hydrogen facilitate doped surface's ability bind HXU enhance smooth investigated Furthermore, studies negative values, indicating adsorption. Among all analyzed complexes, nanocarrier demonstrated suitable characteristics These findings hold promise development efficient could potentially mitigate treatment outcomes."

Language: Английский

---

Fluorescent Azomethine by the Condensation of Sulfadiazine and 4-Chlorobenzaldehyde in Solution: Synthesis, Characterization, Solvent Interactions, Electronic Structure, and Biological Activity Prediction

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(4), P. 2332 - 2353

Published: May 29, 2023

The Schiff base was synthesized and characterized with Infrared, Raman, UV, fluorescence, NMR studies. present work is theoretically investigated using DFT/WB97XD/cc-pVTZ basis set. local energy decomposition (LED) has been performed PBE0-D3/deft-TZVP set DLPNO-CCSD(T) coupled cluster level. DFT used to define the molecular structure geometry of compound. To identify primary binding sites weak interactions, compound subjected a series topological analyses, including ELF, LOL, ALIE, RDG. UV-Visible spectrum analyzed TD-SCF method. measure HOMO-LUMO, MEP, NLO. NBO calculations investigate intermolecular intramolecular movement charges, as well molecule stability. determine whether 4CLBDA potential become drug, computational drug-likeness studies were conducted. docking study done against 6X7Q protein reported.

Language: Английский

---