Structure–property relationship of a nitrogen-rich energetic salt: melamine-melaminium 3,4,5 trihydroxybenzoate dihydrate–a DFT approach Akshay Kalyan S, Selvakumari S, Thennarasu S, Ragavendran V, Janczak J, Kanagathara Narayanan Spectroscopy Letters, 2026 The nitrogen-rich energetic salt melamine-melaminium 3,4,5-trihydroxybenzoate dihydrate (MTBDH) has been grown by the slow evaporation method at room temperature. Single crystal X-ray diffraction studies reveal that MTBDH crystallizes in the centrosymmetric space group Pccn of the orthorhombic system with lattice parameters a = 32.878(5) Å, b = 9.392(2) Å, c = 12.785(2) Å, and V = 3947.9(12) (Å)3. The structure is stabilized by extensive N–H···N, N–H···O, O–H···O, and C–H···O hydrogen bonding, forming a three-dimensional supramolecular network. DFT calculations at the B3LYP/6–311G(d,p) level show excellent agreement with experimental data and confirm structural stability. The calculated Mulliken atomic charges reveal significant charge separation within the molecule. Nitrogen and oxygen atoms exhibit high negative charges (up to −0.82 e), whereas several carbon atoms bonded to electronegative centers display substantial positive charges (up to +0.74 e). Frontier molecular orbital analysis shows a HOMO–LUMO energy gap of 4.94 eV, indicating good molecular stability with moderate reactivity. The hardness (2.47 eV) and softness (0.20 eV) values further confirm the stable nature of MTBDH. The electronegativity (3.79 eV) and chemical potential (−3.79 eV) suggest strong electron-accepting ability, while the electrophilicity index (2.91 eV) and maximum charge (1.53 eV) transfer value indicate effective intramolecular charge redistribution within the molecule. The predicted UV–visible analysis shows an absorption maximum at 260 nm. The strong inter and intramolecular interactions were confirmed by Natural Bond Orbital (NBO) analysis. The calculated first-order hyperpolarizability (βtot) is 371.989 × 10−³1 e.s.u., which is approximately 99.87 times higher than that of urea, indicating strong nonlinear optical (NLO) behavior. Hirshfeld surface analysis identifies dominant H···H interactions (38.7%), while ELF and LOL analyses provide insight into electronic localization and non-covalent interactions.
Green Chemistry-Assisted Synthesis of Metal Nanoparticles and Fabrication of Microstructurally Engineered Conductive and Endurable M0@PEO Functional Films Anamika Das, Raktima Chatterjee, Shinjini Sarkar, Grishma Ninave, Debosreeta Bose, Amit Kumar Dutta, Satarupa Biswas, Moumita Mukherjee, Ragavendran Venkatesan, Rahul Majee, Saumya Dasgupta, Jayanta Mukhopadhyay, Madhumita Mukhopadhyay ACS Omega, 2025 High Resolution Image Download MS PowerPoint Slide The present research reports the synthesis of poly[ethylene oxide]-based composite films (500 μm) containing metal nanoparticles (NPs) [Ag 0 ( d p ∼ 6 nm), Cu 0 ( d p ∼ 25 nm), and Fe 0 ( d p ∼ 35 nm)] as the mobile phase. The novelty of the study is in the corroboration of a plausible mechanism for the generation of metal NPs through green synthesis using herbal extracts of Camellia sinensis (Tea) and Azadirachta indica (Neem). Density functional theory (DFT) is used to optimize the phytoreductants present in both biosources, wherein the reducing and/or stabilizing functional entities are primarily hydroxyl groups (−OH). The transition energy (band gap, Δ E |LUMO–HOMO| ) is found to be minimum for Epicatechin gallate (1.05 eV, tea) and Sitosterol (0.58 eV, neem), which could act as potent phytoreductants for initiating a redox reaction, followed by subsequent capping through secondary bond formation. Upon increasing the loading of metal NPs from 1 to 7 wt %, the ionic conductivity of a PEO composite increases (0.1 S·cm –1 ) for PAg N (N: neem). With a subsequent increase in loading (10 wt %), the crystalline region within PEO is enhanced (≥83% using DSC), which restricts the ion migration and lowers the charge storage capacity, as studied using dielectric constants and complex relaxation processes (EIS and DRT). Among all of the compositions, PCu N is observed to exhibit negligible performance deterioration (Δtan δ for 18,500 h → 0). However, PAg system(s) are good ion conductors with significant dielectric nature, but they suffer from particle ripening. Hence, metal NPs, which functionalize PEO films, could be effectively synthesized using a green synthesis route and applied as a solid electrolyte for device application.
Structure-property relationship of a nitrogen-rich energetic salt: melamine-melaminium 3, 4, 5 trihydroxybenzoate dihydrate-a DFT approach AS Kalyan, S Selvakumari, S Thennarasu, V Ragavendran, J Janczak, ... SPECTROSCOPY LETTERS , 2026 2026
Crystal structure, vibrational, and electronic characterization and topological analysis of Glycine-Glycinium Pyromellitate (−) Dihydrate BS Lakshmi, V Sabari, E Mohanapriya, K Sukumar, J Janczak, ... Journal of Photochemistry and Photobiology A: Chemistry, 117054 , 2026 2026 Citations: 1
Experimental and theoretical investigation on N-(Naphthalen-5-yl)-N-phenyl benzamide organic single crystal toward its NLO applications R Chinnaraj, P Peethambaram, V Vaithiyanathan, R Venkatesan, T Yadav Journal of Materials Science: Materials in Electronics 37 (3), 217 , 2026 2026 Citations: 1
Quantum chemical exploration of piperazinium nitrate: molecular stability, reactivity descriptors, electronic excitations, intermolecular interactions, and NLO activity V Vijayalakshmi, G Suresh, S Selvakumari, V Ragavendran, J Janczak, ... The European Physical Journal B 99 (1), 1 , 2026 2026
Synthesis, XRD analysis, FTIR and Raman spectroscopy, Hirshfeld surface analysis and density functional theory of NLO material L-phenylalanine L-phenylalaninium malonate A Vichithra, P Vasudevan, V Ragavendran, N Kanagathara, S Azhagiri, ... Journal of Molecular Structure 1342, 142787 , 2025 2025 Citations: 5
Anthracene appended Schiff base ligands: Structural inside and application in colorimetric sensing of metal ions and anions N Yadav, K Kumar, S Lakhera, V Ragavendran, IK Pandey, UN Tripathi, ... Journal of Molecular Structure, 143901 , 2025 2025
Green Chemistry-Assisted Synthesis of Metal Nanoparticles and Fabrication of Microstructurally Engineered Conductive and Endurable M 0 @PEO Functional Films A Das, R Chatterjee, S Sarkar, G Ninave, D Bose, AK Dutta, S Biswas, ... ACS omega 10 (34), 38609-38628 , 2025 2025 Citations: 2
Structural and computational insights into a benzene sulfonamide derivative: Hirshfeld surface, energy framework, optical, NBO, electronic and biological properties N Kanagathara, G Dhanalakshmi, E Mohanapriya, P Manikandan, ... Journal of Molecular Structure 1330, 141347 , 2025 2025 Citations: 9
Structure, DFT calculations, spectroscopic characterization, and solvent-dependent HOMO-LUMO studies of 3-(hydroxymethyl) pyridinium 4-hydroxybenzenesulfonate E Mohanapriya, S Elangovan, J Janczak, K Sukumar, N Kanagathara, ... Materials Today Communications 41, 110632 , 2024 2024 Citations: 23
Synthesis, spectral characterization, SC-XRD, Hirshfeld, DFT and in silico antidiabetic activity of novel imine (E)-N-(2-nitro benzylidene) naphthalene-1-amine, a newly … I Rama, A Subashini, M Nadhiya, V Ragavendran, N Kanagathara, ... Journal of Molecular Structure 1292, 136084 , 2023 2023 Citations: 3
A proof of concept for the micellization of quercetin with anionic surfactants: Effect of counter ion R Vigneshwari, K Sivakumar, G Parinamachivayam, V Ragavendran, ... Journal of Molecular Liquids 388, 122671 , 2023 2023 Citations: 3
Molecular Docking Assessment of Cathinones as 5-HT 2A R Ligands: Developing of Predictive Structure-Based Bioactive Conformations and Three-Dimensional … N Tomašević, M Vujović, E Kostić, V Ragavendran, B Arsić, SL Matić, ... Molecules 28 (17), 6236 , 2023 2023 Citations: 5
Phytochemicals as an Active Pharmaceutical Ingredient of Ocimum Sanctum and Azadirachta Indica: A Theoretical Screening Study S Patanayak, G Ninave, M Mukherjee, J Mukhopadhyay, V Ragavendran, ... Microelectronics, Circuits and Systems: Select Proceedings of Micro2021, 535-546 , 2023 2023 Citations: 5
Quantum computational investigation into structural, spectroscopic, topological and electronic properties of L-histidinium-L-tartrate hemihydrate: Nonlinear optical organic … N Kanagathara, VJ Thanigaiarasu, V Ragavendran, MK Marchewka, ... Heliyon 9 (4) , 2023 2023 Citations: 16
Quantum chemical computational studies of 1, 3-diammonium propylarsenate: a semi organic crystalline salt K Senthilkumar, N Kanagathara, V Ragavendran, V Natarajan, ... Inorganic and Nano-Metal Chemistry 52 (10), 1352-1363 , 2022 2022 Citations: 11
Synthesis, structural-spectral characterization and theoretical studies of Pyridinium-4-carbohydrazide 2, 4, 6-trinitrophenolate P Mahalakshmi, V Balraj, G Vinitha, V Ragavendran Journal of Molecular Structure 1262, 132779 , 2022 2022 Citations: 18
Synthesis, structural-spectral characterization and density functional theoretical studies of pyridine-4-carbohydrazide bis (4-hydroxynitrobenzene) P Mahalakshmi, V Balraj, P Murugasen, G Vinitha, V Ragavendran Journal of Molecular Structure 1247, 131362 , 2022 2022 Citations: 6
Synthesis, crystal growth, crystal investigation, optical, thermal, DFT and NLO studies of 2-methylanilinium-4-methylbenzenesulfonate organic single crystal: Experimental and … C Raveendiran, P Prabukanthan, V Ragavendran, G Harichandran, ... Materials Today: Proceedings 66, 1769-1778 , 2022 2022 Citations: 7
Structural and Vibrational Investigation of Benzil‐(1, 2‐Diphenylethane‐1, 2‐Dione): Experimental and Theoretical Studies N Kanagathara, K Senthilkumar, V Sabari, V Ragavendran, S Elangovan Journal of Chemistry 2022 (1), 5968496 , 2022 2022 Citations: 13
Using low cost materials for highly efficient eco-friendly FASnI3 based solar cell with Cu2O as HTM and TiO2 as ETM with different metal contacts M Vishnuwaran, K Ramachandran, P Roy, A khare, V Ragavendran Authorea 2021 (1110) , 2021 2021 Citations: 4
MOST CITED SCHOLAR PUBLICATIONS
Experimental and theoretical (DFT) investigation of crystallographic, spectroscopic and Hirshfeld surface analysis of anilinium arsenate N Kanagathara, F MaryAnjalin, V Ragavendran, D Dhanasekaran, ... Journal of Molecular Structure 1223, 128965 , 2021 2021 Citations: 34
An organic benzimidazolium benzilate (BDBA) crystal: Structural description, spectral investigations, DFT calculations, thermal, photoluminescence, linear and nonlinear optical … MA Gomathi, C Karnan, T Sivanesan, JC Rhoda, S Manivannan, ... Chemical Physics Letters 776, 138705 , 2021 2021 Citations: 28
Structure, DFT calculations, spectroscopic characterization, and solvent-dependent HOMO-LUMO studies of 3-(hydroxymethyl) pyridinium 4-hydroxybenzenesulfonate E Mohanapriya, S Elangovan, J Janczak, K Sukumar, N Kanagathara, ... Materials Today Communications 41, 110632 , 2024 2024 Citations: 23
Synthesis, Structural and Morphological Property of BaSnO 3 Nanopowder Prepared by Solid State Ceramic Method J John, VP Mahadevan Pillai, AR Thomas, R Philip, J Joseph, ... IOP conference series: materials science and engineering 195 (1), 012007 , 2017 2017 Citations: 21
A study of vibrational spectra and investigations of charge transfer and chemical bonding features of 2-chloro benzimidazole based on DFT computations S Muthunatesan, V Ragavendran Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 134, 148-154 , 2015 2015 Citations: 19
Synthesis, structural-spectral characterization and theoretical studies of Pyridinium-4-carbohydrazide 2, 4, 6-trinitrophenolate P Mahalakshmi, V Balraj, G Vinitha, V Ragavendran Journal of Molecular Structure 1262, 132779 , 2022 2022 Citations: 18
DFT calculations as an efficient tool for prediction of Raman and infra-red spectra and activities of newly synthesized cathinones M Vujović, V Ragavendran, B Arsić, E Kostić, M Mladenović Open Chemistry 18 (1), 185-195 , 2020 2020 Citations: 18
Quantum computational investigation into structural, spectroscopic, topological and electronic properties of L-histidinium-L-tartrate hemihydrate: Nonlinear optical organic … N Kanagathara, VJ Thanigaiarasu, V Ragavendran, MK Marchewka, ... Heliyon 9 (4) , 2023 2023 Citations: 16
An insight into the conformal flexibility and vibrational behavior of 2-nitroso-1-naphthol: A density functional theory approach V Ragavendran, S Muthunatesan Spectroscopy Letters 49 (4), 294-303 , 2016 2016 Citations: 15
Crystal structure, spectral investigations, DFT and antimicrobial activity of brucinium benzilate (BBA) C Karnan, KS Nagaraja, S Manivannan, A Manikandan, V Ragavendran Journal of Molecular Modeling 27 (8), 223 , 2021 2021 Citations: 14
Structural and Vibrational Investigation of Benzil‐(1, 2‐Diphenylethane‐1, 2‐Dione): Experimental and Theoretical Studies N Kanagathara, K Senthilkumar, V Sabari, V Ragavendran, S Elangovan Journal of Chemistry 2022 (1), 5968496 , 2022 2022 Citations: 13
Effect of annealing on the structural and optical properties of laser ablated nanostructured barium tungstate thin films VS Kavitha, RR Krishnan, RS Sreedharan, RJ Bose, NV Pillai, V Ganesan, ... Materials Science in Semiconductor Processing 37, 159-170 , 2015 2015 Citations: 13
Quantum chemical computational studies of 1, 3-diammonium propylarsenate: a semi organic crystalline salt K Senthilkumar, N Kanagathara, V Ragavendran, V Natarajan, ... Inorganic and Nano-Metal Chemistry 52 (10), 1352-1363 , 2022 2022 Citations: 11
Reinforcement of ‘imine-hydroxyl chelation pocket’by encapsulating into the β-CD cavity for the sterically protective detection of Al3+ K Sivakumar, G Parinamachivayam, MM Krishnan, V Ragavendran, ... Journal of Molecular Liquids 323, 114949 , 2021 2021 Citations: 10
Syntheses, quantum mechanical modeling, biomolecular interaction and in vitro anticancer–Tubulin activity of thiosemicarbazones JS Xavier, K Jayabalan, V Ragavendran, A NityanandaShetty Bioorganic Chemistry 102, 104081 , 2020 2020 Citations: 10
Synthesis and characterization of cinnamylidene acetone–A study on tuning of band gap by vibrational spectroscopic tools V Ragavendran, S Muthunatesan, V Santhanam, B Arsic Journal of Molecular Structure 1184, 593-603 , 2019 2019 Citations: 10
New insights into the vibrational spectroscopic investigation on S-cis & S-trans forms of 2-Methoxy benzoyl chloride V Ragavendran, S Muthunatesan Vibrational Spectroscopy 92, 35-45 , 2017 2017 Citations: 10
Structural and computational insights into a benzene sulfonamide derivative: Hirshfeld surface, energy framework, optical, NBO, electronic and biological properties N Kanagathara, G Dhanalakshmi, E Mohanapriya, P Manikandan, ... Journal of Molecular Structure 1330, 141347 , 2025 2025 Citations: 9
Synthesis, crystal growth, crystal investigation, optical, thermal, DFT and NLO studies of 2-methylanilinium-4-methylbenzenesulfonate organic single crystal: Experimental and … C Raveendiran, P Prabukanthan, V Ragavendran, G Harichandran, ... Materials Today: Proceedings 66, 1769-1778 , 2022 2022 Citations: 7
New insights into the conformal stability, influence of hydrogen bonding and vibrational analysis of 2, 6-and 3, 5-dihydroxyacetophenone–A comparative study V Ragavendran, S Muthunatesan Journal of Molecular Structure 1125, 413-425 , 2016 2016 Citations: 7
