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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…
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…
Apr 2017 DOI 10.14302/issn.2377-2549.jndc-17-1488
H.SaleemCorresponding author
Department of Physics, Annamalai University, Annamalainagar 608 002, Tamil Nadu, India
The compound 2-(4-methoxyphenyl)-2, 3-dihydro-1H-perimidine (MPDP) was synthesized. The molecular structure and its functional groups were characterized with the help of Fourier Transform Infrared: FTIR/ Fourier Transform FT-Raman spectra in the regions of 400-4000/50-4000cm-1, respectively. The geo…
Sep 2016 DOI 10.14302/issn.2377-2549.jndc-16-1119
H. SaleemCorresponding author
The FT-IR, FT-Raman and UV-Vis spectra of E-[1-(3'-methylthienyl)-5-Phenyl-2,4-Pentadiene-3-one (MPPO) were recorded. The optimized molecular bond parameters, harmonic frequencies were calculated using B3LYP method with 6-311++G (d,p) basis set.The various normal modes were precisely assigned with t…
Apr 2016 DOI 10.14302/issn.2377-2549.jndc-16-949
Saleem H.Corresponding author
Department of Physics, Annamalai University, Annamalainagar-608 002, Tamil Nadu, India
Vibrational spectral analysis and first order hyperpolarizability calculations on (E)-N′-(furan-2- ylmethylene) nicotinohydrazide (F2CNH), a novel, organic, hydrozone Schiff base compound was synthesized and its structure was characterized by FT-IR, FT-Raman and UV-visible spectrum. The optimized mo…