Synthesis, spectroscopic, DFT, and molecular docking studies on 1,4-dihydropyridine derivative compounds: a combined experimental and theoretical study.

Dihydropyridines are the most extensively used drugs in the treatment of hypertension. Nifedipine is the prototype of calcium channel blocker. The dihydropyridine derivative compounds of diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (DHPB), diethyl 4-(furan-2yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (DHPF), and diethyl-4-phenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (DHPP) were synthesized using the Hantzsch reaction.

Quinoline based reversible fluorescent probe for Pb; applications in milk, bioimaging and INHIBIT molecular logic gate.

We report the modular design and synthesis of an amine dangled Schiff base quinoline-morpholine conjugate (QMC) for highly selective detection of Pb ions via fluorimetry. The sensing strategy of QMC towards Pb ion exhibits a large blue shift with fluorescent enhancement via the intramolecular charge transfer (ICT) process. At the same time, QMC coordination with Pb, the CN single bond rotation between quinoline and morpholine rings and the CN isomerization process were blocked.

Spectroscopic and statistical approach of archaeological artifacts recently excavated from Tamilnadu, South India.

The ancient materials characterization will bring back the more evidence of the ancient people life styles. In this study, the archaeological pottery shards recently excavated from Kodumanal, Erode District in Tamilnadu, South India were investigated. The experimental results enlighten us to the elemental and the mineral composition of the pottery shards.

Investigation of structure, vibrational, electronic, NBO and NMR analyses of 2-chloro-4-nitropyridine (CNP), 2-chloro-4-methyl-5-nitropyridine (CMNP) and 3-amino-2-chloro-4-methylpyridine (ACMP) by experimental and theoretical approach.

This study reports about the optimized molecular structures, vibrational wavenumbers, atomic charges, molecular electrostatic potentials, NBO, electronic properties, (1)H NMR and (13)C NMR chemical shifts for the molecules 2-chloro-4-nitropyridine (CNP), 2-chloro-4-methyl-5-nitropyridine (CMNP) and 3-amino-2-chloro-4-methylpyridine (ACMP). Theoretical calculations were performed by density functional theory (DFT)/B3LYP method using 6-311++G (d,p) basis set. The stability and charge delocalization of the title molecules were studied by natural bond orbital (NBO) analysis.

Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations.

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and natural bond orbital (NBO) analysis of 1,5-dimethoxynaphthalene. The optimized molecular structure, atomic charges, vibrational frequencies and natural bond orbital analysis of 1,5-dimethoxynaphthalene have been studied by performing DFT/B3LYP/6-31G(d,p) level of theory. The FTIR, FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 3500-50 cm(-1) respectively.