Theoretical investigations of the electronic states and electron scattering cross-sections of thiazole (C3H3NS)

Jani, Tejas; Shastri, Aparna; Vinodkumar, P. C.; Limbachiya, Chetan; Vinodkumar, Minaxi

doi:10.1016/j.elspec.2022.147254

Cited by 5 publications

(3 citation statements)

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“…Figure 4 presents the symmetry component contributing to the total elastic scattering cross-section for thiazole and isothiazole molecules. The present calculation predicts two π * shape resonances (π 1 * and π 2 * ) and two σ * resonances for both thiazole [9] and isothiazole molecules. The present predicted π 1 * resonances have less than 2% error with the experimental result [29] which is better than Kossoski and Bettega's [23] result which have more than 10% error.…”

Section: Thiazole and Isothiazolementioning

confidence: 58%

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Isomeric effects on the electron impact scattering for selected five membered heterocyclic ring molecules

Jani,

Vinodkumar,

Vinodkumar

2024

Phys. Scr.

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We present electron scattering cross-sectional data for selected isomers of the five-membered ring molecules, specifically oxazole and isoxazole, thiazole and isothiazole, and imidazole and pyrazole. The ab-initio R-matrix method, incorporating static exchange polarization approximations, is employed for this calculation from energy range 0.1 eV to 20 eV. Three shape resonances are identified and characterized in each system, consisting of two π* and one σ* shape resonances. Notably, thiazole and isothiazole exhibit additional σ* resonance which is which is at a lower energy than other σ* resonance. The calculated resonance positions align well with available experimental as well as theoretical data. We also performed electronic structure calculations to aid in characterization of resonances. Comparison of the scattering cross-sectional data with their respective isomers reveal marginal differences in the magnitude of the elastic cross section particularly below 1 eV. This discrepancy may be attributed to variations in the long-range electronic dipole contribution to the electron-molecule interaction process. Further, to understand dependency of dipole moment on elastic cross section, we performed a fitting procedure for the elastic cross sections at 0.1 eV with square of the dipole moment of all the five membered ring molecules studied here. The fitting formula so obtained was used to estimate the cross section for other three five membered ring molecules: Furan, Thiophene and Pyrrole. Additionally, total ionization cross sections are computed using the binary-encounter-Bethe (BEB) model, demonstrating nearly identical results when compared with their isomers. Our findings offer insights into the influence of structural changes on the electron scattering data, providing guidance for other theoretical investigations.

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Section: Thiazole and Isothiazolementioning

confidence: 58%

“…In our previous investigations, we undertook a comprehensive low energy electron scattering study on different five membered ring molecules (FMRMs) specifically, isoxazole [8], thiazole [9], and imidazole [10]. In this paper, we focus on their isomers namely oxazole, isothiazole and pyrazole respectively.…”

Section: Introductionmentioning

confidence: 99%

Isomeric effects on the electron impact scattering for selected five membered heterocyclic ring molecules

Jani,

Vinodkumar,

Vinodkumar

2024

Phys. Scr.

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“…In this paper, we provide a comprehensive set of scattering cross-sectional data for e-imidazole, following the methodology used in our previous studies on other five-membered ring molecules. , Specifically, we present elastic cross-sectional data that includes symmetry decomposition of the integral as well as differential scattering cross sections and inelastic scattering cross sections that include dissociative electron attachment, discrete electronic excitations, and ionization cross sections, along with the total scattering cross section. To compute these cross sections, we utilized the R -matrix method with varying scattering models, which are described in Section .…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of Electron Impact Scattering on Imidazole

Jani

Vinodkumar

2023

J. Phys. Chem. A

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This study presents the results of electron scattering calculations on a biologically important molecule, imidazole, using the UK molecular R-matrix method. The R-matrix calculations are performed using SE, SEP, and CC models, and the resonance detected in the present SEP model is found to be in better agreement with available experimental data than previous theoretical data. The study also reports an inelastic scattering cross section, which comprises dissociative electron attachment (DEA), excitation, and ionization cross section, for the first time. The total scattering cross sections are also reported for the first time. We confirm the presence of the two well-known π* shape resonances predicted earlier experimentally. Due to the scarcity of total scattering cross section (TCS) data for imidazole, we have compared the TCS of imidazole with its isoelectronic target isoxazole and drawn important conclusions. A comparison among the resonances of imidazole with those of isoxazole helps us to conclude that electron attachment to π* molecular orbitals is a general feature displayed by these five-membered heterocyclic compounds. The comprehensive electron scattering studies presented in this work are expected to provide a deeper understanding of electron-induced biochemical processes and fill gaps in the available data. Furthermore, this study is anticipated to inspire further investigations on imidazole and other five-membered heterocyclic ring molecules, which have significant applications in medicine.

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