Probing the chemical landscape of 3,4-dichloro-1,2,5-thiadiazole: DFT calculations and biological activity insights

Spectroscopy Letters, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 22

Published: Jan. 6, 2025

Experimental and theoretical investigations were made on the molecule 3,4-dichloro-1,2,5-thiadiazole abbreviated as DCTDA. Density functional theory (DFT) approach with B3LYP was employed for calculations. Geometrical optimization is performed under DFT's MP2 method basis set 6-311++ G (d, p) which entire computational study (Molecular Electrostatic Potential [MEP], Electron localization function [ELF], Natural bond orbital [NBO], Non-Linear optical [NLO], Temperature dependent DFT [TD-DFT] calculations) made. Spectrochemical studies involved FT-IR UV-Visible investigations. The molecule's chemically reactive sites have been explained via MEP andFukui analysis. NBO analysis done to explain acceptor-donor interactions interference energy, hybridization of generated. Reduced Gradient calculations analyze non-covalent within molecule. Optical utility along hyperpolarizability polarizability are studied help NLO Vibrational included Energy Distribution assignments by usage VEDA program. Frontier molecular using TD-DFT predicted probable transitions. Binding different proteins ligand (titled molecule) effectively obtain lowest binding scores (which found be −4.5 kcal/mol DCTDA) indicating strong receptor (protein)-ligand thus deduced very probability being biologically active. ELF used AIM (Atom in Molecule) helps visualize delocalization electrons spectroscopy various solvents charge transfer impact peak position spectra. Thermodynamic properties such entropy, internal enthalpy, Gibb's free specific heat capacity calculated a wide range temperatures. Certain local descriptors including chemical softness, hardness, potential electrophilicity index LUMO-HOMO energy gap. Drug likeness also DCTDA other its derivatives.

Language: Английский

Enhanced Protection of Carbon Steel Against Acid Corrosion: Synergistic Effect of s‐Triazine‐Anilino‐Morpholino‐Pyrazolyl Hybrids Through Electrochemical and Computational Insights

ChemElectroChem, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 11, 2025

Abstract Corrosion inhibitors extend material lifespan and reduce maintenance costs by forming protective layers on metallic surfaces. Herein, two molecular hybrids: N ‐(4‐chlorophenyl)‐4‐(3,5‐dimethyl‐1 H ‐pyrazol‐1‐yl)‐6‐morpholino‐1,3,5‐triazin‐2‐amine (1) 4‐(3,5‐dimethyl‐1 ‐pyrazol‐1‐yl)‐ ‐(4‐methoxyphenyl)‐6‐morpholino‐1,3,5‐triazin‐2‐amine (2) were prepared characterized. inhibition efficiencies of C‐steel in acid evaluated using weight loss, impedimetric, potentiometric techniques, complemented computational calculations. The efficiency (%IE) was 96.5 % for inhibitor 99.2 at 100 ppm (0.26 mM). functioned as mixed‐type corrosion inhibitors, effectively protecting the steel surface, demonstrated scanning electron microscopy (SEM). Inhibitors followed Temkin Langmuir adsorption model respectively. Moreover, density functional theory (DFT) neutral protonated forms both gaseous aqueous phases, revealed that derivative (2), incorporating methoxy group, exhibited greater a metal surface compared to Cl‐(electron‐withdrawing group). This is attributed electron‐donating effect group consistence with experimental results. Additionally, MC simulations indicated higher value ΔEads/ΔNi associated adsorbate interaction thus more favorable stable surface. stronger contributed significantly its superior performance (1).

Language: Английский