A computational perspective on equilibrium geometry, vibrational spectra and electronic structure of antioxidant active Mannich base 1-[(Pyridin-2-yl amino) methyl] pyrrolidine-2,5-dione

Boobalan, Maria Susai; Ramalingam, S.; Amaladasan, M.; Tamilvendan, D.; Prabhu, G. Venkatesa; Bououdina, M.

doi:10.1016/j.molstruc.2014.04.091

Cited by 25 publications

(12 citation statements)

References 26 publications

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“…The larger E(2) values the more exhaustive is the interaction between electron donors and electron acceptors. The NBO analysis is an efficient method for investigating charge transfer or hyper conjugative interaction in molecular systems [28,29]. An intramolecular charge transfer (ICT) occurs due to the overlapping of orbital between bonding and antibonding which leads to the stabilization of a molecular system.…”

Section: Nbo Analysismentioning

confidence: 99%

Spectra, Electronic Structure of 2-Vinyl Naphthalene and Their Oligomeric Scaffold Models: A Quantum Chemical Investigation

Susairaj

Ramamoorthy²,

Teju

et al. 2020

Chemistry Africa

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This investigation comprises with the spectral, electronic and oligomeric scaffold modelling of 2-vinyl naphthalene (1[2VN]). The normal mode vibrational characteristic nature of the system has been studied using experimental FT-IR and FT-Raman spectra along with simulated vibrational compliments using B3LYP/6-31 + G(d,p). The FT-IR and FT-Raman spectrums have been recorded in the range of 4000-400 cm −1 and 4000-50 cm −1 respectively. The Potential energy distribution (PED) of 1[2VN] deepen the understanding on different modes of vibrations promoted by individual wavenumber. The experimental UV-Visible spectra was recorded within the region of 400-200 nm and correlated with calculated spectra by solvated TD-DFT B3LYP/6-31 + G(d,p) model. The calculated equilibrium structure has been compared with experimentally available structure and the chemical bonding nature was characterized using natural bond orbital (NBO) analysis. Thermodynamic properties such as heat capacities, entropies, enthalpies and their associations with temperature rise have been investigated. The frontier molecular orbital analysis (FMO), molecular electrostatic potential (MEP) and hyperpolarizability were investigated. In addition, the oligomer forms of 1[2VN] were constructed and around 19 scaffold candidates designed by substituting several donor acceptor moieties at different position to get a candidate with minimized the band gap. The geometry, FMO, MEP, NBO and selected NLO properties has been explored to identify the high efficient donor-pi-acceptor system.

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Section: Nbo Analysismentioning

confidence: 99%

Spectra, Electronic Structure of 2-Vinyl Naphthalene and Their Oligomeric Scaffold Models: A Quantum Chemical Investigation

Susairaj

Ramamoorthy²,

Teju

et al. 2020

Chemistry Africa

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“…The frontier molecular orbitals such as highest occupied and lowest unoccupied molecular orbitals and their higher and lower order of orbitals draw the attention generally in a molecule since many remarkable properties are associated with this quantum chemical descriptor [43]. For instance, the cycloaddition, electrocyclic and sigmatropic reactions are significantly influenced by energy, spatial orientation, and interaction of donor and acceptor molecular orbitals [44].…”

Section: Frontier Molecular Orbital Approach (Fmo)mentioning

confidence: 99%

Vibrational spectra and electronic structure of 3-((1H-pyrrol-1-yl) methyl) naphthalen-2-ol – A computational insight on antioxidant active Mannich base

Boobalan¹,

Tamilvendan

Amaladasan³

et al. 2015

Journal of Molecular Structure

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“…The N-H bending (scissoring) vibrations usually observed in the region 1580-1640 cm -1 and the rocking modes are assigned in the range 1170-1080 cm -1 in thio amides which may be affected slightly by the inductive effect with high electronegative group [33][34][35]. Here, three in plane bending modes observed at 1440, 1430 and 1410 cm -1 .…”

Section: N-h Vibrationsmentioning

confidence: 99%

Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement

Moorthy¹,

Prabakar²

2015

J Theor Comput Sci

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Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Spectroscopic measurements of FT-IR, FT-Raman, NMR and UV-Visible spectra• FT-IR, FT-Raman spectra were recorded in Bruker RFS 27 spectrometer with full specification. AbstractIn this attempt of research work, the inducement of NLO property on the compound Acetone thiosemicarbazone has been analyzed using computational calculations. The FT-IR, FT-Raman, FT-NMR and UV-Visible spectra have been recorded in specified region. The optimized inducement of NLO activity by the molecular structural deformation due to the addition of acetone compound has been investigated. The supportive analyses such as Mulliken charge levels, first order and second order polarization, vibrational confirmation, frontier molecular interactions, thermodynamic function (Gibbs energy) and VCD profile for proving NLO mechanism in the compound have been carried out. The chemical environment of the compound was simultaneously monitored by simulating and recording 1 H and 13 C NMR spectra. The isotropic and anisotropic chemical shift related to carbons and hydrogens after the formation of target compound have been carefully interpreted. The stabilization of orbitals by interchanging of energy between donor and acceptor was observed by NBO perturbation calculations. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement. J Theor Comput Sci 2: 137. Citation: Moorthy N, Jobe Prabakar PC, Ramalingam S, Periandy S, Pandian GV (2015) Spectroscopic Inve...

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A computational perspective on equilibrium geometry, vibrational spectra and electronic structure of antioxidant active Mannich base 1-[(Pyridin-2-yl amino) methyl] pyrrolidine-2,5-dione

Cited by 25 publications

References 26 publications

Spectra, Electronic Structure of 2-Vinyl Naphthalene and Their Oligomeric Scaffold Models: A Quantum Chemical Investigation

Spectra, Electronic Structure of 2-Vinyl Naphthalene and Their Oligomeric Scaffold Models: A Quantum Chemical Investigation

Vibrational spectra and electronic structure of 3-((1H-pyrrol-1-yl) methyl) naphthalen-2-ol – A computational insight on antioxidant active Mannich base

Spectroscopic Investigation of the Stimulus of NLO Property on Acetone Thiosemicarbazone Using Computational [HF and DFT] Confinement

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