Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based …
This work focuses on the stability, reactivity and electronic interionic interactions of methyl-
substituted imidazolium (MMMIM) based ionic liquids (ILs); 1, 2, 4-trimethylimidazolium …
substituted imidazolium (MMMIM) based ionic liquids (ILs); 1, 2, 4-trimethylimidazolium …
Schiff base (Z)-4-((furan-2-ylmethylene) amino) benzenesulfonamide: synthesis, solvent interactions through hydrogen bond, structural and spectral properties …
S Manivel, BS Gangadharappa, N Elangovan… - Journal of Molecular …, 2022 - Elsevier
A new Schiff base (Z)-4-((furan-2-ylmethylene) amino) benzenesulfonamide (FURNI) was
synthesized by the reaction reaction between furfural and sulfanilamide followed by …
synthesized by the reaction reaction between furfural and sulfanilamide followed by …
Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins
Melatonin is a natural hormone from the pineal gland that regulates the sleep-wake cycle.
We examined the structure and physico-chemical properties of melatonin using electronic …
We examined the structure and physico-chemical properties of melatonin using electronic …
Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound
The manuscript presents the synthesis and detailed spectral calculations of a new
azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3 …
azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3 …
Structural (monomer and dimer), wavefunctional, NCI analysis in aqueous phase, electronic and excited state properties in different solvent atmosphere of 3-{(E)-[(3, 4 …
MM Julie, T Prabhu, E Elamuruguporchelvi… - Journal of Molecular …, 2021 - Elsevier
In this present work, structural, wave functional and electronic properties of 3-{(E)-[-(3, 4-
dichlorophenyl) imino] methyl} benzene-1, 2-diol are investigated by utilizing Gaussian 16W …
dichlorophenyl) imino] methyl} benzene-1, 2-diol are investigated by utilizing Gaussian 16W …
Structural, physico-chemical landscapes, ground state and excited state properties in different solvent atmosphere of Avapritinib and its ultrasensitive detection using …
Avapritinib is a complex molecule with many heterocyclic rings developed for the treatment
of advanced PDGFRA D842V-mutant gastrointestinal stromal tumours. The manuscripts …
of advanced PDGFRA D842V-mutant gastrointestinal stromal tumours. The manuscripts …
Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod
Ozanimod is a newly formulated drug used to manage relapsing multiple sclerosis. Here, we
use computational chemistry tools to study the structure and various physio-chemical …
use computational chemistry tools to study the structure and various physio-chemical …
Solvent polarity, structural and electronic properties with different solvents and biological studies of 3, 3, 5-triphenylfuran-2 (3H)-one-cancers of the blood cells
The current work comprises synthesis, characterization and computational evaluation on 3,
3, 5-triphenylfuran-2 (3H)-one with density functional theory (DFT) as the underlying …
3, 5-triphenylfuran-2 (3H)-one with density functional theory (DFT) as the underlying …
Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro [1H-indole-3, 2′-3H-1, 3-benzothiazole]-2-one
The current work comprises theoretical studies on spiro [1H-indole-3, 2′-3H-1, 3-
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …
Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3 (2H)-furanone derivatives
In this work, the structures, reactivities, and electronic and biological properties of the 3 (2H)-
furanone derivatives, 2-hydroxy-2, 5-diphenyl-4-(phenylamino) furan-3 (2H)-one (HDPF), 2 …
furanone derivatives, 2-hydroxy-2, 5-diphenyl-4-(phenylamino) furan-3 (2H)-one (HDPF), 2 …