Structural, spectroscopic and electron collisional studies of isoxazole (C3H3NO)

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

doi:10.1016/j.chemphys.2021.111379

Cited by 12 publications

(20 citation statements)

References 45 publications

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“…The TD-DFT methodology is utilized to estimate the vertical excited-state (VES) energies at the optimized ground-state geometry using the B3LYP/aug-cc-pVTZ level of theory since the TD-DFT method offers a balance of precision, computing time, and cost. , Furthermore, we optimized the ground-state geometry and generated vibrational frequencies for cationic acrylonitrile, which is useful in the assignment of vibronic Rydberg transitions. , For viewing contour plots of molecular orbitals (MOs) and analyzing geometrical parameters, we have used the wxMacMolPlt software, while visualization and assignment of the vibrational modes were done with the help of the molecular modeling and simulation Kit (MaSK) software . More details can be found in our earlier publications …”

Section: Theoretical Methodologymentioning

confidence: 99%

“…50 More details can be found in our earlier publications. 51 2.2. Computational Details for Scattering Calculations.…”

Section: Computational Details For Structural Andmentioning

confidence: 99%

“…A more detailed explanation is available in our previous publications. 51,79 All the parameters used in eq 2 are obtained using the DFT calculation of acrylonitrile via GAMESS (US) software.…”

Section: Approximations Used In the Presentmentioning

confidence: 99%

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Electronic Excitations and Low-Energy Electron-Induced Scattering Studies of Acrylonitrile (CH₂CHCN)

Vadhel¹,

Jani²,

Shastri

et al. 2022

J. Phys. Chem. A

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We report here theoretical investigations on structural, spectroscopic, and electron scattering for acrylonitrile (CH2CHCN), a molecule of importance in astrochemistry as well as the chemical industry. Quantum chemical calculations for ground and excited states are performed using density functional theory (DFT) and time-dependent-DFT methods, respectively. The results of geometry optimization and vibrational frequencies agree well with data available in the literature, while vertical excited singlet-state energies are extended to higher excited states as compared to earlier studies, including Rydberg and valence excitations. Quantum defect analysis and comparison of the theoretically predicted energies with earlier reported experimental works led to the confirmation of some spectral assignments and the revision of a few assignments. Vibrational frequencies calculated for the cationic ground state are used to tentatively assign vibrational bands appearing along with the Rydberg transitions. Triplet excited-state energies for which no data is available in the literature are reported here for the first time. Low-energy (0.1 to 20 eV) electron scattering calculations are performed using the ab initio R-matrix method. Several types of resonances are predicted in the energy-dependent elastic cross-section, most of which are in good agreement with earlier experimental or theoretical works, while a few new resonances are found above 6 eV. Additionally, calculations of eigenphase sum, differential, momentum transfer, electronic excitation, ionization, and total cross-sections are being reported for the first time. This work represents a comprehensive theoretical study of the electronically excited states as well as low-energy electron scattering of acrylonitrile, which would be useful for understanding its chemistry in the interstellar medium as well as industrial applications.

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Section: Theoretical Methodologymentioning

confidence: 99%

“…50 More details can be found in our earlier publications. 51 2.2. Computational Details for Scattering Calculations.…”

Section: Computational Details For Structural Andmentioning

confidence: 99%

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Electronic Excitations and Low-Energy Electron-Induced Scattering Studies of Acrylonitrile (CH₂CHCN)

Vadhel¹,

Jani²,

Shastri

et al. 2022

J. Phys. Chem. A

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“…4 To understand the chemical reactivity and nature of chemical bonds, the ionization, excitation, and decomposition pathways of C 3 H 3 NO have recently been investigated utilizing theoretical and experimental methods. 1,[8][9][10][11][12][13][14][15][16] Despite the relevance of isoxazole in the synthesis of new pharmaceuticals and agrochemicals, the literature concerning its electronic structure is very sparse. Past studies of isoxazole mainly probed the UV-Vis absorption spectra of isoxazole, its excitation into the lower-lying ordinary states as well as higherlying superexcited states.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study

Wąsowicz

Ljubić

Kivimäki

et al. 2022

Phys. Chem. Chem. Phys.

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Five-membered ring systems with O and N atoms

Cordero,

Giomi,

Machetti

2023

Progress in Heterocyclic Chemistry

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Structural, spectroscopic and electron collisional studies of isoxazole (C3H3NO)

Cited by 12 publications

References 45 publications

Electronic Excitations and Low-Energy Electron-Induced Scattering Studies of Acrylonitrile (CH₂CHCN)

Electronic Excitations and Low-Energy Electron-Induced Scattering Studies of Acrylonitrile (CH₂CHCN)

Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study

Five-membered ring systems with O and N atoms

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Structural, spectroscopic and electron collisional studies of isoxazole (C3H3NO)

Cited by 12 publications

References 45 publications

Electronic Excitations and Low-Energy Electron-Induced Scattering Studies of Acrylonitrile (CH2CHCN)

Electronic Excitations and Low-Energy Electron-Induced Scattering Studies of Acrylonitrile (CH2CHCN)

Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study

Five-membered ring systems with O and N atoms

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Product

Resources

About

Electronic Excitations and Low-Energy Electron-Induced Scattering Studies of Acrylonitrile (CH₂CHCN)

Electronic Excitations and Low-Energy Electron-Induced Scattering Studies of Acrylonitrile (CH₂CHCN)