DFT calculations on molecular structures, HOMO–LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin (IV) 2 …
VK Choudhary, AK Bhatt, D Dash… - Journal of …, 2019 - Wiley Online Library
The gas‐phase‐optimized geometry of newly synthesized and characterized diorganotin
(IV) 2‐chloridophenylacetohydroxamate complexes of composition [Me2Sn (HL) 2](I) and [n …
(IV) 2‐chloridophenylacetohydroxamate complexes of composition [Me2Sn (HL) 2](I) and [n …
Novel 1, 3, 5-triazine-based pyrazole derivatives as potential antitumor agents and EFGR kinase inhibitors: Synthesis, cytotoxicity, DNA binding, molecular docking …
We herein report the design and synthesis of new 1, 3, 5-triazine-based pyrazole derivatives
(5a–i) with anticancer activity targeting the epidermal growth factor (EGFR) tyrosine kinase …
(5a–i) with anticancer activity targeting the epidermal growth factor (EGFR) tyrosine kinase …
Structure elucidation {single X-ray crystal diffraction studies, Hirshfeld surface analysis, DFT} and antibacterial studies of sulfonamide functionalized Schiff base …
Microbial infections tremendously affect the human health and can be cured by antimicrobial
agents. In this regard, the copper and zinc complexes of a sulfonamide functionalized Schiff …
agents. In this regard, the copper and zinc complexes of a sulfonamide functionalized Schiff …
Innovation of Fe (III), Ni (II), and Pd (II) complexes derived from benzothiazole imidazolidin‐4‐ol ligand: Geometrical elucidation, theoretical calculation, and …
AM Abu‐Dief, MA Said, O Elhady… - Applied …, 2023 - Wiley Online Library
The synthesis of a simple, highly tunable, and effective BSI ligand, 2‐(benzothiazol‐2‐
ylimino)‐2, 3‐dihydro‐1H‐imidazol‐4‐ol, was presented. Three new coordinating …
ylimino)‐2, 3‐dihydro‐1H‐imidazol‐4‐ol, was presented. Three new coordinating …
Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl …
XDD Dexlin, JDD Tarika, SM Kumar… - Journal of Molecular …, 2021 - Elsevier
Abstract Prospective Anti-viral compound 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate
(DPDS) was synthesized and characterized using FT-IR, FT-Raman, UV and NMR spectra …
(DPDS) was synthesized and characterized using FT-IR, FT-Raman, UV and NMR spectra …
MoS2 supported on acid activated kaolinite used in the kaolinite-epoxy resin composites for suppressing smoke toxicity and degradation
W Tang, H Fan, F Liu, Y Liao, Q Xiao, J Yan… - Applied Clay …, 2023 - Elsevier
By growing molybdenum disulfide (MoS 2) on the surface of acidified kaolinite (A-Kaol) to
obtain MoS 2@ A-Kaol compounds, which effectively suppressed the toxic smoke and soot …
obtain MoS 2@ A-Kaol compounds, which effectively suppressed the toxic smoke and soot …
Experimental and theoretical examinations of triazole linked saccharin derivatives as organic corrosion inhibitors for mild steel in hydrochloric acid
The new triazole linked saccharin derivatives namely, 2-(3-methyl-1H-1, 2, 4-triazol-5-yl)
benzo [d] isothiazol-3 (2H)-one 1, 1-dioxide (MTD) and 2-(3-isopropyl-1H-1, 2, 4-triazol-5-yl) …
benzo [d] isothiazol-3 (2H)-one 1, 1-dioxide (MTD) and 2-(3-isopropyl-1H-1, 2, 4-triazol-5-yl) …
Theoretical and experimental adsorption studies of phenol and crystal violet dye on carbon nanotube functionalized with deep eutectic solvent
The removal of phenol and crystal violet dye using carbon nanotubes (CNTs) modified with
deep eutectic solvent (DES) was investigated. DES (mixture of methyltriphenylphosphonium …
deep eutectic solvent (DES) was investigated. DES (mixture of methyltriphenylphosphonium …
Ab-initio and DFT calculations on molecular structure, NBO, HOMO–LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde
M Rocha, A Di Santo, JM Arias, DM Gil… - Spectrochimica Acta Part …, 2015 - Elsevier
The experimental and theoretical study on the molecular structure and a new vibrational
analysis of 4-(Dimethylamino) Benzaldehyde (DMABA) is presented. The IR and Raman …
analysis of 4-(Dimethylamino) Benzaldehyde (DMABA) is presented. The IR and Raman …
Synthesis, characterization, antimicrobial and interaction studies of pteridines with human serum albumin: A combined multi-spectroscopic and computational study
A novel series of pteridine derivatives (3a–e) was synthesized, and the structures of these
molecules were established using elemental analysis and numerous spectroscopic …
molecules were established using elemental analysis and numerous spectroscopic …