Vibrational assignments and electronic structure calculations for 6‐thioguanine

Gunasekaran, S.; Kumaresan, S.; Arunbalaji, R.; Anand, G. Theophil; Sujatha, S.; Muthu, S.

doi:10.1002/jrs.2318

Cited by 54 publications

(18 citation statements)

References 22 publications

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“…The torsional vibration and bending deformation were calculated at 1385 cm −1 and 1252 cm −1 . These values agree well with the literature data …”

Section: Resultssupporting

confidence: 93%

“…The out of plane bending vibration was calculated at 1259 cm −1 and observed at FT‐IR at 1252 cm −1 . These vibrations are comparable with the literature data . The combination bands occurred as weak intensity bands due to ring vibrations.…”

Section: Resultssupporting

confidence: 91%

“…The C=O stretching vibration is ascertained by the components like physical properties, electronic, conjugation, hydrogen bonding and ring strain . The C=O stretching vibration is expected in the region 1870–1540 cm −1 . BTNANP contains two C=O groups.…”

Section: Resultsmentioning

confidence: 98%

“…The C−H in‐plane bending vibrations of aromatic mixtures are found generally in the spectral region 1300–1000 cm −1 . The absorption bands from C−H out‐of‐plane bending vibrations appear in the spectral region 1000–750 cm −1 . The C−H out‐ of plane bending vibrations were observed in FT‐IR/Raman at 1180 and 1186 cm −1 and computed at 1184, 1116 and 1051 cm −1 using DFT/B3LYP/6‐311G(d, p) method.…”

Section: Resultsmentioning

confidence: 99%

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Molecular Structure, Spectral, Electronic and Thermodynamic, First‐Order Hyperpolarizability, NBO and Molecular Docking Studies of Novel Acenaphthylene Pyrrolidine Derivative

Malarkodi

Murugavel²,

Ezhilarasi³

et al. 2018

ChemistrySelect

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The compound 3′‐(1‐benzyl‐5‐methyl‐1H‐1,2,3‐triazole‐4‐carbonyl)‐1′‐methyl‐4′‐(3‐nitrophenyl)‐2H‐spiro[acenaphthylene‐1,2′‐pyrrolidin]‐2‐one [BTNANP] was synthesized and characterized by (FT‐IR/FT‐Raman), NMR (1H and 13C), UV‐Visible, Fluorescence and XRD studies. The molecular geometry was optimized using density functional theory (DFT/B3LYP) method with 6–311G (d,p) basis set in the ground state and compared with the experimental data. The entire vibrational assignments of wave numbers were made on the basis of potential energy distribution (PED) by VEDA 4 programme. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analysed using the Natural Bond Orbital (NBO) analysis. It was also confirmed by the assignments of UV‐Vis spectrum. The fluorescence spectrum confirms that the title compound is a red‐light emitting material. In addition, NLO, MEP, Mulliken atomic charges, thermodynamic properties, HOMO and LUMO energy gap were theoretically predicted. The global chemical reactivity descriptors were calculated for BTNANP and used to predict their relative stability and reactivity. The antimicrobial activity of the compound was also tested against the selected bacterial and fungal pathogens. The molecular docking studies concede that the title compound may exhibit inhibition activity against topoisomerase II and lanosterol 14 α‐demethylase.

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“…The torsional vibration and bending deformation were calculated at 1385 cm −1 and 1252 cm −1 . These values agree well with the literature data …”

Section: Resultssupporting

confidence: 93%

Section: Resultssupporting

confidence: 91%

Section: Resultsmentioning

confidence: 98%

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Molecular Structure, Spectral, Electronic and Thermodynamic, First‐Order Hyperpolarizability, NBO and Molecular Docking Studies of Novel Acenaphthylene Pyrrolidine Derivative

Malarkodi

Murugavel²,

Ezhilarasi³

et al. 2018

ChemistrySelect

View full text Add to dashboard Cite

show abstract

“…Based on previous work (Singh, Yadav, and Yadav 1991;Szeghalmi et al 2005;Gunasekaran et al 2009) and the calculated spectra, the Raman bands were assigned. The bands at 362, 526, and 564 per centimeter were assigned to the out-plane bending of NH2.…”

Section: Density Function Calculationsmentioning

confidence: 99%

Characterization of the Interaction of 6-Thioguanine with Human Serum Albumin by Surface-Enhanced Raman Scattering and Molecular Modeling

Zhang

2015

Analytical Letters

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The interaction of 6-thioguanine and human serum albumin was investigated by fluorescence, ultraviolet-visible absorption, and surface-enhanced Raman scattering. The fluorescence of human serum albumin decreased with the concentration of 6-thioguanine, and the fluorescence quenching Downloaded by [New York University] at 10:14 29 May 20152 of human serum albumin by 6-thioguanine was static. Molecular modeling showed that 6-thioguanine was located in the hydrophobic cavity in subdomain IIA of human serum albumin.Surface-enhanced Raman scattering was combined with density function theory to characterize the orientation of 6-thioguanine on gold and the 6-thioguanine functional groups bonded to human serum albumin. 6-Thioguanine was shown to be tilted on the gold surface by a N-C=S moiety. The binding sites of 6-thioguanine to human serum albumin were the NH and amino groups of the pyrimidine ring of 6-thioguanine. This study may provide information regarding the metabolism of anticancer pharmaceuticals in the human body and assist in the development of efffective compounds.

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Push–pull effect to improve the electronic and optical properties of [7] circulene

Dana

Shamlouei

Maleki

et al. 2021

J Chinese Chemical Soc

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In the present research, an electron donor‐acceptor (push‐pull) compound based on [7] circulene was studied using density functional theory (DFT) methods. The electron donor and acceptor units were attached to [7] circulene to improve optical properties. It was demonstrated that the band gap of [7]circulene molecule was lowered in electron donor and acceptor groups' presence, also the CN‐CIR7‐NHLi and CF3‐CIR7‐NHLi molecules have the lowest values of the band gap. It was observed that the optical properties of [7]circulene molecule was improved in the presence of electron donor and acceptor units. Between these units, the ‐CN and ‐CF3 as electron acceptors and ‐NHLi substituents as electron donor groups have higher enhancements on optical properties of circulene which is corresponding to the results obtained for energy gap values. The electric dipole moment (𝜇D) and the charge transfer, the electronic properties, polarizability (α), and first hyperpolarizability (β) values of the investigated molecules have been also computed. The results of this research may be useful in designing new materials applicable as improved photosensitizer and photodynamic therapy. All calculations and analyses are carried out by using DFT and dependent time DFT (TD‐DFT) with the B3LYP/6–311G (d,p) model in the Gaussian 09 software packages.

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Vibrational assignments and electronic structure calculations for 6‐thioguanine

Cited by 54 publications

References 22 publications

Molecular Structure, Spectral, Electronic and Thermodynamic, First‐Order Hyperpolarizability, NBO and Molecular Docking Studies of Novel Acenaphthylene Pyrrolidine Derivative

Molecular Structure, Spectral, Electronic and Thermodynamic, First‐Order Hyperpolarizability, NBO and Molecular Docking Studies of Novel Acenaphthylene Pyrrolidine Derivative

Characterization of the Interaction of 6-Thioguanine with Human Serum Albumin by Surface-Enhanced Raman Scattering and Molecular Modeling

Push–pull effect to improve the electronic and optical properties of [7] circulene

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