A5031060635- Nonlinear Optical Materials Research
- Magnetic Properties and Synthesis of Ferrites
- Synthesis and biological activity
- Free Radicals and Antioxidants
- Multiferroics and related materials
- Electromagnetic wave absorption materials
- Organic Chemistry Cycloaddition Reactions
- Chemical synthesis and pharmacological studies
- Magneto-Optical Properties and Applications
- Advancements in Battery Materials
- Crystallography and molecular interactions
- Electrochemical Analysis and Applications
- Bioactive Compounds and Antitumor Agents
- Inorganic and Organometallic Chemistry
- Metal complexes synthesis and properties
- Cancer therapeutics and mechanisms
- Molecular spectroscopy and chirality
- Magnetic and transport properties of perovskites and related materials
- Nanoplatforms for cancer theranostics
- Chalcogenide Semiconductor Thin Films
- Iron oxide chemistry and applications
- Advancements in Solid Oxide Fuel Cells
- DNA and Nucleic Acid Chemistry
- Synthesis and Properties of Aromatic Compounds
- Quantum and electron transport phenomena
Sri Venkateswara University
2022
Andhra University
2015
Abstract This manuscript aims to study the structure and other physical chemical properties of triclabendazole, which is used treat liver flukes, with help electronic methods. With density functional theory, ground state geometry triclabendazole molecule was optimized using B3LYP along aug‐cc‐pVDZ basis set. The reactivity descriptors were discussed in detail evaluate biological potential compound. found show excellent nonlinear optical when compared standard molecules like urea p...
Dermal fibrosis and Parkinson's disease are two chronic syndromes affecting a large population leading to systematic morbidity. The mechanisms of these diseases well debated, many medicines in the market for managing them. Recently, istradefylline was approved by FDA as medicine management aforesaid disorders. But detailed structure reactivity profile this compound not reported. We use molecular modeling using density functional theory (DFT) time-dependent (TD-DFT) methods...
Abstract The compound C1 from marine algae was isolated and characterized by FTIR, FT‐Raman UV‐Vis, with compared to experimental simulated methods. optimized DFT method the WB97XD 6‐311 + G(2d,p) basis set level. infrared Raman spectrum were calculated same level; good agreement one. HOMO‐LUMO MEP also above mentioned this study is mainly predicted biological activity of titled C1. wave function studies like localized orbital locator, electron function, average ionization energy...
The quantum chemical calculation of 9-methylanthracene and 2,3-dimethylanthracene molecules were carried out (9MA 23DMA). Density Functional Theory (DFT) by the method RB3LYP with basis set 6-311 + G(d) performed. Fourier Transform Infra Red (FTIR) spectrum FT-Raman compounds recorded in region 4000–400 cm−1 4000–50 cm−1, respectively. theoretical frequencies scaled down compared experimental FT-IR spectral values they agree well. Natural Bond analysis is performed to gauge Lewis structure...
Organic single crystals of 2-Amino-5-bromopyridinium 4-hydroxybenzoate were grown by slow evaporation technique at room temperature. Single crystal XRD confirms that the belongs to orthorhombic system with noncentrosymmetric space group Pna21. Functional groups presents in synthesized compound confirmed FTIR analysis. UV-Vis studies shows has a lower cutoff wave length 388 nm an optical band gap 2.9 eV. Dielectric carried out study charge transport mechanism crystal. Photoconductivity...
Abstract The present work aims to explore the structural insights and molecular orbitals associated with 2-benzoylbenzoic acid through density functional theory approach. geometrical parameters of optimized structure were obtained at B3LYP/6-311++G basis set. atomic sites which are prone electrophilic/nucleophilic attack identified from electrostatic potential (MEP) surface analysis. (lone pair, bonding anti-bonding) favorable charge delocalization within system stabilize molecule studied....