Spectroscopic (FTIR, FT-Raman, 13C and 1H NMR) investigation, molecular electrostatic potential, polarizability and first-order hyperpolarizability, FMO and NBO analysis of 1-methyl-2-imidazolethiol

Xavier, R. John; Dinesh, P.

doi:10.1016/j.saa.2013.09.120

Cited by 43 publications

(20 citation statements)

References 50 publications

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“…In a number of cases in the literature, the strength of the interaction has been directly related to the MEP of the molecules of interest. The MEP has been particularly useful as an indicator of the sites or regions of molecules to which an approaching electrophile is attracted, and it has also been applied successfully to the study of interactions that involve a certain optimum relative orientation of the reactants, such as a drug and its cellular receptor …”

Section: Resultsmentioning

confidence: 99%

Interactions between temozolomide and guanine and its S and Se-substituted analogues

Kasende

Matondo

Muya

et al. 2016

Int. J. Quantum Chem.

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Temozolomide was paired with guanine, 6‐selenoguanine, and 6‐thioguanine, as well as the SH tautomer of the latter. The potential energy surface of each heterodimer was searched for all minima, using Dispersion‐Corrected Density Functional Theory and MP2 methods. Among the dozens of minima, three categories were observed. Stacked geometries place the aromatic systems of the two molecules parallel to one another, while the two systems are roughly perpendicular to one another in a second category. Also found are coplanar structures held together by H‐bonds. Dispersion proves to be a dominating attractive force for the stacked structures, less so for perpendicular, and smallest for the coplanar dimers. Geometries and energetics are relatively insensitive to S and Se substitution, but tautomerization reverses relative stabilities of different geometries.

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Section: Resultsmentioning

confidence: 99%

Interactions between temozolomide and guanine and its S and Se-substituted analogues

Kasende

Matondo

Muya

et al. 2016

Int. J. Quantum Chem.

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“…65 We conclude that the title compound is an attractive object for future studies of nonlinear optical properties. [66][67][68]…”

Section: Nonlinear Optical Propertiesmentioning

confidence: 99%

Pyrone-based Cu(II) complexes, their characterization, DFT based conformational drift from square planar to square pyramidal geometry and biological activities

2016

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This work deals with the synthesis and characterization of a series of three N-Dehydroacetic acid-4-phenyl-3-thiosemicarbazide (H 2 dha-ptsc) Schiff base Cu(II) complexes based on combined experimental and theoretical approach, having the general composition formula as [Cu(dha-ptsc)(L-L)], where L-L is H 2 O, 2,2-bipyridine (bipy) or 1,10-phenanthroline (phen). H 2 O containing complex acts as origin for the latter two complexes and in due course, the geometry of the complex changes from square planar to square pyramidal. DFT calculations were carried out for both the geometrical forms. B3LYP/LANL2DZ level of theory was used to carry out the required computations. From the overall DFT computations, square pyramidal geometry was found to be more stable as compared to the square planar conformation for the complexes under investigation. Super oxide dismutation, thermal behaviour and electrochemical activity were also studied. The results have shown satisfactory super oxide scavenging potential, high degree of thermal resistance and efficient redox properties for the title complexes. Moreover, charge analysis and nonlinear optical properties were computed to establish a comprehensive note of atomic constituents differing in nature of charge delocalization.

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“…MESP is mainly used to predict the sites for electrophilic [79] and nucleophilic [80] attack. MESP map depicts not only the site for reactivity but also the size, shape, and charge distribution of a molecule [80]. The colors in the MESP map correspond to different values of potential.…”

Section: Molecular Electrostatic Potential (Mesp)mentioning

confidence: 99%

“…These charges are expected to influence the properties like dipole moment, electronic parameters, polarizability, and refractivity [80,82]. Raman spectra.…”

Section: Mulliken Charge Analysismentioning

confidence: 99%

Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

Kumru

Küçük

Kocademir

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Spectroscopic (FTIR, FT-Raman, 13C and 1H NMR) investigation, molecular electrostatic potential, polarizability and first-order hyperpolarizability, FMO and NBO analysis of 1-methyl-2-imidazolethiol

Cited by 43 publications

References 50 publications

Interactions between temozolomide and guanine and its S and Se-substituted analogues

Interactions between temozolomide and guanine and its S and Se-substituted analogues

Pyrone-based Cu(II) complexes, their characterization, DFT based conformational drift from square planar to square pyramidal geometry and biological activities

Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

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