Crystal structure, DFT studies and thermal characterization of new luminescent stannate (IV) based inorganic-organic hybrid compound
In this research work, our central focus is upon a novel organic-inorganic hybrid material
with an efficient broadband green light emission based on a tin halide (C 6 H 10 N 2)[SnCl …
with an efficient broadband green light emission based on a tin halide (C 6 H 10 N 2)[SnCl …
[HTML][HTML] Assessing the quantum mechanical level of theory for prediction of UV/Visible absorption spectra of some aminoazobenzene dyes
A Mahmood, SUD Khan, F ur Rehman - Journal of Saudi Chemical Society, 2015 - Elsevier
This quantum mechanical study was performed to assess the accuracy of level of theory for
the prediction of UV/Visible spectra of aminoazobenzene dyes. Four solvation models (PCM …
the prediction of UV/Visible spectra of aminoazobenzene dyes. Four solvation models (PCM …
FT-IR, NBO, HOMO–LUMO, MEP analysis and molecular docking study of 1-[3-(4-Fluorophenyl)-5-phenyl-4, 5-dihydro-1H-pyrazol-1-yl] ethanone
YS Mary, CY Panicker, M Sapnakumari… - … Acta Part A: Molecular …, 2015 - Elsevier
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 1-[3-(4-fluorophenyl)-5-phenyl-4, 5-dihydro-1H-pyrazol-1-yl] ethanone have …
assignments of 1-[3-(4-fluorophenyl)-5-phenyl-4, 5-dihydro-1H-pyrazol-1-yl] ethanone have …
Photophysical study of blue, green, and orange-red light-emitting carbazoles
RM Adhikari, DC Neckers, BK Shah - The Journal of organic …, 2009 - ACS Publications
Simple synthetic procedures have been developed to prepare suitably substituted stable
carbazoles B1− B3, G1− G3, and R1− R3. These compounds emit blue, green, and orange …
carbazoles B1− B3, G1− G3, and R1− R3. These compounds emit blue, green, and orange …
Molecular structure, FT-IR, vibrational assignments, HOMO–LUMO analysis and molecular docking study of 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4, 5-dihydro-1H …
YS Mary, CY Panicker, M Sapnakumari… - … Acta Part A: Molecular …, 2015 - Elsevier
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-4, 5-dihydro-1H-pyrazol-1-yl] …
assignments of 1-[5-(4-bromophenyl)-3-(4-fluorophenyl)-4, 5-dihydro-1H-pyrazol-1-yl] …
Crystal structure and optical characterization of a new hybrid compound, C 6 H 9 N 2 FeCl 4, with large dielectric constants for field-effect transistors
Due to remarkable dielectric features, such as a large dielectric constant, strong electrical
conductivity, high capacitance, and low dielectric loss, hybrid materials have lately seen a …
conductivity, high capacitance, and low dielectric loss, hybrid materials have lately seen a …
In vitro and In silico anticancer activities of Mn (II), Co (II), and Ni (II) complexes: synthesis, characterization, crystal structures, and DFT studies
The development of a potent metallodrug to prevent the progression of cancer is needed
urgently. Here, three new complexes [Mn (pfth) 2 (o-phen)](1),[Co (pfth) 2 (en)](2) and [Ni …
urgently. Here, three new complexes [Mn (pfth) 2 (o-phen)](1),[Co (pfth) 2 (en)](2) and [Ni …
Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxyphenyl)-4, 5-dimethyl-imidazole 3-oxide
Abstract FT-IR and FT-Raman spectrum of 1-butyl-2-(4-hydroxyphenyl)-4, 5-dimethyl-
imidazole 3-oxide were recorded and theoretical study has been made using Gaussian09 …
imidazole 3-oxide were recorded and theoretical study has been made using Gaussian09 …
Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid
M Kavimani, V Balachandran, B Narayana… - … Acta Part A: Molecular …, 2018 - Elsevier
Abstract Experimental FT-IR and FT-Raman spectra of 2-methylphenylacetic acid (MPA)
were recorded and theoretical values are also analyzed. The non-linear optical (NLO) …
were recorded and theoretical values are also analyzed. The non-linear optical (NLO) …
Experimental and theoretical study of 10-methoxy-2-phenylbenzo [h] quinoline
D Zhenming, S Heping, L Yufang, L Diansheng… - Spectrochimica Acta Part …, 2011 - Elsevier
10-Methoxy-2-phenylbenzo [h] quinoline (MPBQ) has been synthesized and characterized
by NMR and X-ray single crystal diffraction. Both the ground and the lowest singlet excited …
by NMR and X-ray single crystal diffraction. Both the ground and the lowest singlet excited …