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Jun 2019 DOI 10.14302/issn.2377-2549.jndc-19-2765
Alireza HeidariCorresponding author
Tetrodotoxin (TTX) is a potent neurotoxin. Its name derives from Tetraodontiformes, an order that includes pufferfish, porcupinefish, ocean sunfish, and triggerfish; several of these species carry the toxin. Although tetrodotoxin was discovered in these fish and found in several other aquatic animal…
Aug 2017 DOI 10.14302/issn.2377-2549.jndc-17-1645
S. ManivarmanCorresponding author
The structure of the newly synthesized hydrazone derivative 2 - 6 – oxo - 2-thioxotetrahydropyrimidin – 4 1H - ylidene hydrazine carbothioamide (OTTHPYHCT)compound is determined by using spectral information and elemental study. Density functional theory (DFT) studies were performed using the B3LYP/…
Feb 2018 DOI 10.14302/issn.2377-2549.jndc-18-1933
Bharanidharan S.Corresponding author
Department of Physics, Bharath Institute of Higher Education and Research, Bharath University, Chennai-600 073, India
The organic molecule (E)-1-(4-bromobenzylidene)thiourea (BBTU) have been synthesized and characterized using FT-IR and FT-Raman spectral studies. The quantum chemical calculations of BBTU have been studied using DFT/B3LYP/6-31G(d,p) level of theory. The stable conformer is identified by the potentia…
May 2017 DOI 10.14302/issn.2377-2549.jndc-17-1459
Saleem H.Corresponding author
Department of Physics, Annamalai University, Annamalainagar-608 002, Tamil Nadu, India
A combined experimental and theoretical study on molecular and vibrational structure of E-N¢ (ICINH) had been carried out. The FTIR, FT-Raman and UV-Vis spectra of ICINH were recorded in the solid phase. The optimized geometry was calculated by B3LYP method with 6-311++G(d,p) level of basis set. The…