Experimental and theoretical quantum chemical investigations of 8-hydroxy-5-nitroquinoline

Arjunan, V.; Balamourougane, P.S.; Kalaivani, M.; Raj, Arushma; Mohan, S.

doi:10.1016/j.saa.2012.05.080

Cited by 34 publications

(22 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The stretching C–CH 3 vibrations appeared at 1263 cm −1 in FTIR spectrum with medium intensity. All the assignments agree well with literature values [34, 41].…”

Section: Resultssupporting

confidence: 90%

Quantum chemical studies and spectroscopic investigations on 2-amino-3-methyl-5-nitropyridine by density functional theory

Sivaprakash

Prakash²,

Mohan³

2019

Heliyon

Self Cite

View full text Add to dashboard Cite

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-Red (FTIR) solid phase spectrum in the region 4000-400 cm −1 and FT-Raman spectrum in the region 4000-100 cm −1 . The complete vibrational assignments, analysis and correlation of fundamental modes of the compound have been carried out using the potential energy distribution (PED). The intramolecular charge transfer, hyperconjugative interaction of the compound is investigated from natural bonding orbital (NBO) analysis. The UV-Visible spectrum of 2A3M5NP was obtained with ethanol as a solvent. The electronic properties such as HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energies are determined by B3LYP/cc-pVTZ basis set. The electronic absorption spectrum of the compound was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). The electron density distribution and chemical reactive sites of 2A3M5NP were analyzed from molecular electrostatic potential (MEP) analysis and frontier molecular orbital (FMO) analysis.

show abstract

“…The stretching C–CH 3 vibrations appeared at 1263 cm −1 in FTIR spectrum with medium intensity. All the assignments agree well with literature values [34, 41].…”

Section: Resultssupporting

confidence: 90%

Quantum chemical studies and spectroscopic investigations on 2-amino-3-methyl-5-nitropyridine by density functional theory

Sivaprakash

Prakash²,

Mohan³

2019

Heliyon

Self Cite

View full text Add to dashboard Cite

show abstract

“…The LUMO representing the π*‐orbital is spread over the whole molecule without any participation of heteroatoms and the alkyl chain. The red colour for the positive phase of wave function and the green colour for the negative phase is shown in Figure …”

Section: Resultsmentioning

confidence: 94%

Synthesis and photophysical studies on a new fluorescent phenothiazine‐based derivative

et al. 2020

View full text Add to dashboard Cite

A new typical phenothiazine compound functionalized with thienyl-indandione derivative (PTZTID) was synthesized and characterized using spectral analysis (ultraviolet-visible (UV-vis) light, infrared (IR), 1 H nuclear magnetic resonance (NMR) and 13 C NMR tools). The UV-vis absorption spectra of the PTZTID solution in 1,4-dioxane showed two absorption bands attributed to localized aromatic π-π* transitions of conjugated aromatic moieties and intramolecular charge transfer with the characteristics of a π-π* transition. The fluorescence spectra exhibited a maximum emission wavelength at 580 nm. The effect of concentration on photophysical properties took the form of a minor hypsochromic shift, which was attributed to some extent to the occurrence of H-type aggregation of the PTZTID derivative. Binary solvent effects on the spectroscopic behaviour of PTZTID were measured at different H 2 O/1,4-dioxane ratios. Similarly, when increasing the water content, a hypsochromic shift was observed that resulted from H-type aggregation.Furthermore, geometry and electronic configurations of PTZTID were studied at density functional theory /B3LYP level and indicated that the compound had a nonplanar (butterfly structure). K E Y W O R D Scomputational studies, density functional theory, fluorescence, PTZTID

show abstract

“…2. 44 As shown in Fig. 2, the thienyl ring is involved in HOMO and LUMO orbitals formation in all derivatives.…”

Section: Computational Studiesmentioning

confidence: 85%

Synthesis of new thienylpicolinamidine derivatives and possible mechanisms of antiproliferative activity

et al. 2020

View full text Add to dashboard Cite

show abstract

Experimental and theoretical quantum chemical investigations of 8-hydroxy-5-nitroquinoline

Cited by 34 publications

References 54 publications

Quantum chemical studies and spectroscopic investigations on 2-amino-3-methyl-5-nitropyridine by density functional theory

Quantum chemical studies and spectroscopic investigations on 2-amino-3-methyl-5-nitropyridine by density functional theory

Synthesis and photophysical studies on a new fluorescent phenothiazine‐based derivative

Synthesis of new thienylpicolinamidine derivatives and possible mechanisms of antiproliferative activity

Contact Info

Product

Resources

About