Derivatives of pyridine and thiazole hybrid: Synthesis, DFT, biological evaluation via antimicrobial and DNA cleavage activity
A novel series of the 2-pyridine substituted 3a-e and 4-pyridine substituted 4a-e thiazole
derivatives were synthesized, characterized, and evaluated for the biological activity …
derivatives were synthesized, characterized, and evaluated for the biological activity …
Linear and nonlinear optical properties of anhydride derivatives: a theoretical investigation
We focused in this work on studying the linear and nonlinear optical properties (NLO) of
eight anhydride derivatives (glutaric anhydride (GA), dodecenyl succinic anhydride (DDSA) …
eight anhydride derivatives (glutaric anhydride (GA), dodecenyl succinic anhydride (DDSA) …
Molecular structure, Mulliken charge, frontier molecular orbital and first hyperpolarizability analysis on 2-nitroaniline and 4-methoxy-2-nitroaniline using density …
S Azhagiri, S Jayakumar, S Gunasekaran… - … Acta Part A: Molecular …, 2014 - Elsevier
In the present study, we made an attempt to calculate the energy gap, molecular dipole
moment and first hyperpolarizability of 2-nitroaniline (2NA) and 4-methoxy-2-nitroaniline …
moment and first hyperpolarizability of 2-nitroaniline (2NA) and 4-methoxy-2-nitroaniline …
Isoxazole derivatives of alpha-pinene isomers: Synthesis, crystal structure, spectroscopic characterization (FT-IR/NMR/GC–MS) and DFT studies
In this paper, the alpha-pinene isoxazole derivatives (3a-bc, 4a-b) were synthesized via 1, 3-
dipolar cycloaddition and characterized with FT-IR, 1 H NMR, 13 C NMR and GC–MS …
dipolar cycloaddition and characterized with FT-IR, 1 H NMR, 13 C NMR and GC–MS …
Molecular structure, spectroscopic (FT-IR and UV-Vis) and DFT quantum-chemical studies on 2-[(2, 4-Dimethylphenyl) iminomethyl]-6-methylphenol
H Tanak - Molecular Physics, 2014 - Taylor & Francis
Density functional calculations of the structure, vibrational spectra, molecular electrostatic
potential and thermodynamic functions have been performed at the B3LYP/6-311++ G (d, p) …
potential and thermodynamic functions have been performed at the B3LYP/6-311++ G (d, p) …
Synthesis, crystal structure analysis, spectral characterization, quantum chemical calculations, antioxidant and antimicrobial activity of 3-(4-chlorophenyl)-3a, 4, 7, 7a …
Abstract In this paper, 3-(4-chlorophenyl)-3a, 4, 7, 7a-tetrahydro-4, 7-methanobenzo [d]
isoxazole was synthesized via 1, 3 dipolar cycloaddition, characterized by spectroscopic …
isoxazole was synthesized via 1, 3 dipolar cycloaddition, characterized by spectroscopic …
Rational design and investigation of nonlinear optical response properties of pyrrolopyrrole aza-BODIPY-based novel push–pull chromophores
Intramolecular charge transfer (ICT)-based chromophores are highly sought after for
designing near-infrared (NIR) absorbing and emitting dyes as well as for designing …
designing near-infrared (NIR) absorbing and emitting dyes as well as for designing …
Experimental and theoretical investigations on N, N′-diphenylguanidinium dihydrogen phosphite–A semi-organic nonlinear optical material
G Saravanakumar, G Manobalaji… - Spectrochimica Acta Part …, 2015 - Elsevier
Single crystal of N, N′-diphenylguanidinium dihydrogen phosphite (DPGP) was grown by a
slow evaporation technique and was characterized by single crystal X-ray diffraction and …
slow evaporation technique and was characterized by single crystal X-ray diffraction and …
Experimental and theoretical studies of 2, 5-dichloroanilinium picrate
N Sudharsana, S Muthunatesan, GJ Priya… - … Acta Part A: Molecular …, 2014 - Elsevier
Abstract Organic 2, 5-dichloroanilinium picrate crystal was grown by using slow evaporation
solution technique. The lattice parameter was estimated by powder X-ray diffraction. The …
solution technique. The lattice parameter was estimated by powder X-ray diffraction. The …
The examination of molecular structure properties of 4, 4′-oxydiphthalonitrile compound: combined spectral and computational analysis approaches
S Eryılmaz, N Akdemir, E İnkaya - Spectroscopy Letters, 2019 - Taylor & Francis
The synthesis process, X-ray diffraction analysis of its single crystal form and the structural
properties of the 4, 4′-oxydiphthalonitrile compound by Fourier transform infrared, nuclear …
properties of the 4, 4′-oxydiphthalonitrile compound by Fourier transform infrared, nuclear …