Structural, vibrational, quantum chemical calculations, thermal and antimicrobial studies on nitrate salt of 3-nitroaniline
In this work, 3-nitroanilinium nitrate (3NAN) has been synthesized and crystallized
successfully by solution growth combined with solvent evaporation technique. 3NAN
molecular structure has been optimized with Density Functional Theory (DFT) using B3LYP
function and Hartree–Fock method with a 6–311++ G (d, p) basis set. The geometrical
parameters of the title molecules have been analyzed. The computed vibrational spectra
were compared with experimental result which show appreciable agreement. Thermal …
successfully by solution growth combined with solvent evaporation technique. 3NAN
molecular structure has been optimized with Density Functional Theory (DFT) using B3LYP
function and Hartree–Fock method with a 6–311++ G (d, p) basis set. The geometrical
parameters of the title molecules have been analyzed. The computed vibrational spectra
were compared with experimental result which show appreciable agreement. Thermal …
[PDF][PDF] Structural, Vibrational, Quantum Chemical Calculations, Thermal and Antimicrobial Studies On Nitrate Salt Of 3-Nitroaniline
V Siva, S Athimoolam - 2021 - assets-eu.researchsquare.com
In this work, 3-nitroanilinium nitrate (3NAN) has been synthesized and crystallized
successfully by solution growth combined with solvent evaporation technique. 3NAN
molecular structure has been optimized with Density Functional Theory (DFT) using B3LYP
function and Hartree-Fock method with a 6-311++ G (d, p) basis set. The geometrical
parameters of the title molecules have been analyzed. The computed vibrational spectra
were compared with experimental result which show appreciable agreement. Thermal …
successfully by solution growth combined with solvent evaporation technique. 3NAN
molecular structure has been optimized with Density Functional Theory (DFT) using B3LYP
function and Hartree-Fock method with a 6-311++ G (d, p) basis set. The geometrical
parameters of the title molecules have been analyzed. The computed vibrational spectra
were compared with experimental result which show appreciable agreement. Thermal …
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