2019
DOI: 10.1016/j.heliyon.2019.e02149
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Quantum chemical studies and spectroscopic investigations on 2-amino-3-methyl-5-nitropyridine by density functional theory

Abstract: Quantum chemical calculations on energy and molecular structure of 2-amino-3-methyl-5-nitropyridine (2A3M5NP) have been attempted by implementing DFT/B3LYP method using 6-311G (d,p), 6-311G++ (d,p) and cc-pVTZ basis sets. The optimized geometry and the vibrational analysis for energetically most stable configuration, are carried out theoretically by using B3LYP/cc-pVTZ basis set. The computed vibrational frequencies were scaled by using scaling factors and compared with the experimental Fourier Transform Infra… Show more

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Cited by 24 publications
(11 citation statements)
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“…As shown in Table 2, the increments in µ, α, and ∆α were more significant than the decrement in S of LC mixture with the addition of organic molecule, indicating that the increased ∆ε was mainly attributed to the increments in µ, α, and ∆α according to Equations (1)- (3). Figure 6a,b show the normalized absorbance peaks for 5CB, BNA, 5CB + BNA, M2C4N, and 5CB + M2C4N appear at 292 (π → π *), 345, 339, 315, and 330 nm (n → π *), respectively, due to the presence of nitro, amine, and methyl groups [43,44]. By correlating the optimized geometries (Figure 2), the BNA dopant shifts the absorbance peak of the LCs toward the long-wavelength side, due to the amine group in BNA has a strong intermolecular interaction with the CN group in LCs.…”
Section: Resultsmentioning
confidence: 98%
See 1 more Smart Citation
“…As shown in Table 2, the increments in µ, α, and ∆α were more significant than the decrement in S of LC mixture with the addition of organic molecule, indicating that the increased ∆ε was mainly attributed to the increments in µ, α, and ∆α according to Equations (1)- (3). Figure 6a,b show the normalized absorbance peaks for 5CB, BNA, 5CB + BNA, M2C4N, and 5CB + M2C4N appear at 292 (π → π *), 345, 339, 315, and 330 nm (n → π *), respectively, due to the presence of nitro, amine, and methyl groups [43,44]. By correlating the optimized geometries (Figure 2), the BNA dopant shifts the absorbance peak of the LCs toward the long-wavelength side, due to the amine group in BNA has a strong intermolecular interaction with the CN group in LCs.…”
Section: Resultsmentioning
confidence: 98%
“…Figure 6 a,b show the normalized absorbance peaks for 5CB, BNA, 5CB + BNA, M2C4N, and 5CB + M2C4N appear at 292 (π → π *), 345, 339, 315, and 330 nm ( n → π *), respectively, due to the presence of nitro, amine, and methyl groups [ 43 , 44 ]. By correlating the optimized geometries ( Figure 2 ), the BNA dopant shifts the absorbance peak of the LCs toward the long-wavelength side, due to the amine group in BNA has a strong intermolecular interaction with the CN group in LCs.…”
Section: Resultsmentioning
confidence: 99%
“…The asymmetric stretching and symmetric stretching modes of NO 2 normally occur in the region at 1570 to 1485 cm −1 and 1370 to 1320 cm −1 , respectively 50 . In the NICA molecule, a strong band, observed at 1578 cm −1 , in FT‐IR spectrum and 1577 cm −1 in FT‐Raman spectrum was assigned to asymmetric stretching of NO 2 .…”
Section: Resultsmentioning
confidence: 98%
“…These transitions of oscillator strengths ( f ) 0.1551/0.9191 and excitation energies (eV) 4.1801/3.7101 were obtained from simulation results and these data are given in Table 4 . The π-π* transitions of the CCPEHP arise from the electrons of the pyridine ring, while the n-π* band is due to hydrazone groups of atoms [ 2 , 58 ].
Fig.
…”
Section: Resultsmentioning
confidence: 99%
“…It also plays a key role in catalyzing biological and chemical systems. Pyridine derivatives contain multi-functional groups and streptonigrone, steroidigrin, and lavendamycin of these groups have been reported as anti-cancer drugs and cerivastatin as HMG-CoA enzyme inhibitor drugs [ 2 , 3 ]. The importance of pyridine and phenol vibration spectra in biological and industrial systems attracts great attention from a spectroscopic point of view [4] .…”
Section: Introductionmentioning
confidence: 99%