A5049988485- Metal-Organic Frameworks: Synthesis and Applications
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Supramolecular Chemistry and Complexes
- Covalent Organic Framework Applications
- Crystallography and molecular interactions
- Luminescence and Fluorescent Materials
- Molecular Sensors and Ion Detection
- Advanced Nanomaterials in Catalysis
- Adsorption and biosorption for pollutant removal
- Enzyme Structure and Function
- Porphyrin and Phthalocyanine Chemistry
- Cyclopropane Reaction Mechanisms
- Electrochemical sensors and biosensors
- Click Chemistry and Applications
- Synthesis and Catalytic Reactions
- Nanomaterials for catalytic reactions
- Advanced NMR Techniques and Applications
- Computational Drug Discovery Methods
- Environmental remediation with nanomaterials
- Synthesis and Characterization of Pyrroles
- Catalytic C–H Functionalization Methods
- Chemical Synthesis and Analysis
GIET University
2024
Shiv Nadar University
2022-2023
Central University of Haryana
2022-2023
SASTRA University
2018-2019
Tamil University
2018
Abstract The formation of host‐guest between piperine and cucurbit[ n ]uril (n=6,7) molecules were studied using experimental density functional theory (DFT) calculations. complexation was monitored UV‐Visible isothermal calorimetric (ITC) methods. obtained Jobs plot indicate the 1:1 complex. ITC analysis shows a moderate binding guest to host molecules. enthalpy free energy negative indicating facile inclusion complex at room temperature. DFT studies confirm stable complexes. In with...
We have used density functional theory, Grand canonical Monte Carlo (GCMC), and ideal adsorption solution theory (IAST) to understand the selective of flue within cavity porous metallocavitand pillarplex (PPX) molecule. Energies associated with guest@PPX complex formation depict effectiveness encapsulation guest PPX. PPX is noted high selectivity toward Br2, HBr, CS2, H2S, NO2 over their respective congeners. The strength bonding nature interaction deciphered via quantum atoms in molecule,...
A sustainable synthesis of interesting glycine betaine derivatives from cyclic 3°-amines viz. N-methyl morpholine (NMM), piperidine (NMP), and 1,4-diazabicyclo[2.2.2]octane (DABCO) with numerous aryl diazoacetates 1 in water under blue LED is reported. Generally, metal carbenoids (from transition catalysts) provide C-H insertion at the α-position amines. Computational comparison carbenoid singlet carbene (metal free generated LED) realized difference reactivity. Next, experimental results...
The purification of light hydrocarbons is one the most important chemical processes globally which consumes substantial energy. Porous materials are likely to improve efficiency separation process by acting as regenerable solid adsorbents. To investigate such translational systems, underlying mechanism adsorption in porous must be taken into account. Herein we report and selective C1-C4 coinage metal-based macrocyclic metallocavitand Pillarplex, exhibits excellent performance CH4 at ambient...
High throughput computational approach has been employed to investigate the adsorption and separation of C8–C12 hydrocarbons (HCs) on a tube-shaped metallocavitand, pillarplex (PPX). The Cu (I), Ag Au (I) seamed PPX their HC complexes examined using density functional theory (DFT), proclaiming Cu-PPX higher binding affinity with HCs whereas Ag-PPX is lower. thermodynamic properties reveal host–guest complex stable at ambient condition. Noncovalent interaction (NCI) analysis shows guests...
Functions of a biological system are governed by molecular recognition process which may turn baffling in the case polymorphic drugs with distinct modes action. To examine electronic factors that direct interactions at active site target leading to diverse binding affinities, here, we study three forms an anticancer agent. We perform experimental charge density analyses highlight differences and similarities their topological properties. At level, compare geometries, orbital energies,...
Herein, we have reported a blue LED-induced tandem Boc-deprotection and NH-alkylation of benzimidazole derivatives with methyl aryl diazoacetates. The reactions occur in water at room temperature. desired products are obtained good to excellent yields. putative mechanism this reaction is discussed based on control experiments supported by DFT studies. Additionally, the strategy used alkylate various purine via site-selective N1-alkylation generate acyclic nucleoside analogues.
H<sub>2</sub>S, CS<sub>2</sub>, NO<sub>2</sub>, Br<sub>2</sub>, HF, and C<sub>2</sub>H<sub>6</sub>are the ideal adsorbates within TCC host from their respective congeners.