Comparison of spectroscopic, structural, and molecular docking studies of 5-nitro-2-fluoroaniline and 2-nitro-5-fluoroaniline: An attempt on fluoroaniline isomers
AR Kumar, S Selvaraj, P Anthoniammal… - Journal of Fluorine …, 2023 - Elsevier
Abstract Density Functional Theory (DFT) and Hartree-Fock (HF) approaches were used to
study the spectroscopic, pharmacological and other molecular properties of structural …
study the spectroscopic, pharmacological and other molecular properties of structural …
Theoretical investigation of structure, anticancer activity and molecular docking of thiourea derivatives
G Kirishnamaline, JD Magdaline… - Journal of Molecular …, 2021 - Elsevier
Quantum chemical computations and in silico biological evaluation of three substituted
thiourea derivatives namely (4-nitrophenyl) thiourea (NPT),(3, 5-dimethylphenyl) thiourea …
thiourea derivatives namely (4-nitrophenyl) thiourea (NPT),(3, 5-dimethylphenyl) thiourea …
A voltage control strategy to improve the cycling stability of organic electrode materials: The case of para-dinitrobenzene
M Li, Q Wang, J Wang, L Huang, J Chu, X Gan… - Chemical Engineering …, 2023 - Elsevier
Small-molecule organic cathode materials (SMOCMs) with high energy density are
promising for various energy storage devices including rechargeable lithium batteries, but it …
promising for various energy storage devices including rechargeable lithium batteries, but it …
Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO–LUMO of 4-methyl-N-(3-nitrophenyl) benzene sulfonamide with experimental and …
K Sarojini, H Krishnan, CC Kanakam… - Spectrochimica Acta Part A …, 2013 - Elsevier
Abstract The sulfonamide compound, 4-methyl-N-(3-nitrophenyl) benzene sulfonamide
(abbreviated as 4M3NPBS) has been synthesized and characterized by FTIR, FT-Raman …
(abbreviated as 4M3NPBS) has been synthesized and characterized by FTIR, FT-Raman …
FTIR and FTRaman spectra, assignments, ab initio HF and DFT analysis of 4-nitrotoluene
S Ramalingam, S Periandy, M Govindarajan… - … Acta Part A: Molecular …, 2010 - Elsevier
In this work, the experimental and theoretical study on molecular structure and vibrational
spectra of 4-nitrotoluene are studied. The FTIR and FTRaman experimental spectra of the …
spectra of 4-nitrotoluene are studied. The FTIR and FTRaman experimental spectra of the …
Theoretical calculations and spectroscopic analysis of gaussian computational examination-NMR, FTIR, UV-Visible, MEP on 2, 4, 6-Nitrophenol
D Mamand - Journal of Physical Chemistry and Functional Materials, 2019 - dergipark.org.tr
Quantum computational is a significant method to explain and investigation the electronic
construction (ground state basically) of many-body systems, in particular atoms, molecules …
construction (ground state basically) of many-body systems, in particular atoms, molecules …
Synthesis, spectral characterization, DFT-computational analyses on Novel 4-nitrobenzenaminium benzenesulfonate (4NBASA) crystal
Abstract Novel 4-nitrobenzenaminium benzenesulfonate (4NBASA) was synthesized and
evaluated using Fourier Transform Infrared (FTIR), 1H and 13C Nuclear Magnetic …
evaluated using Fourier Transform Infrared (FTIR), 1H and 13C Nuclear Magnetic …
[PDF][PDF] FT-IR, FT-Raman, NMR and UV Spectral investigation: Computation of vibrational frequency, chemical shifts and electronic structure calculations of 1-bromo-4 …
G Shakila, H Saleem… - World Scientific News, 2017 - bibliotekanauki.pl
The FT-IR and FT-Raman spectra of 1-bromo-4-nitrobenzene (1B4NB) have been recorded
in the range 400-4000 cm-1 and 100-4000 cm-1 respectively. Also the NMR and UV-VIS …
in the range 400-4000 cm-1 and 100-4000 cm-1 respectively. Also the NMR and UV-VIS …
Characterization of Zn (L-Proline) 2 complex using spectroscopic techniques and DFT analysis
B Borah, TG Devi - Journal of Molecular structure, 2020 - Elsevier
The vibrational spectroscopic study of Zn (l-Proline) 2 is carried out using Raman and FTIR
spectroscopic techniques. Surface enhanced Raman spectroscopy (SERS) technique is …
spectroscopic techniques. Surface enhanced Raman spectroscopy (SERS) technique is …
Fourier transform infrared and FT-Raman spectral analysis and ab initio calculations for 4-chloro-2-methylaniline and 4-chloro-3-methylaniline
The Fourier transform infrared (FTIR) and FT-Raman spectra of 4-chloro-2-methylaniline and
4-chloro-3-methylaniline have been recorded in the range 4000–400 and 4000–100cm− 1 …
4-chloro-3-methylaniline have been recorded in the range 4000–400 and 4000–100cm− 1 …