Startseite Vibrational spectra, effect of solvents in UV-visible, electronic properties, charge distribution, molecular interaction and Fukui analysis on 3-amino-2,5-dichloropyridine
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Vibrational spectra, effect of solvents in UV-visible, electronic properties, charge distribution, molecular interaction and Fukui analysis on 3-amino-2,5-dichloropyridine

  • Deepthi Joseph , Naiyf S. Alharbi , Ghulam Abbas und Muthu Sambantham EMAIL logo
Veröffentlicht/Copyright: 22. Dezember 2023
Zeitschrift für Physikalische Chemie
Aus der Zeitschrift Zeitschrift für Physikalische Chemie Band 238 Heft 4

Abstract

FT-Raman, UV-visible, infrared Fourier transform, and DFT approaches, were used on molecule 3-amino-2,5-dichloropyridine. An extensive analysis of the vibrational distribution energy has been undertaken for the complete assignments for all the vibrations. Also carried out atoms in molecules theory of topological analysis, reduced density gradient and electron localization function. The contacts among the giver and acceptor were studied through natural bond orbital. The estimated values for the orbital of the highest and orbital of the lowest for various solvents reflect the electron stimulation properties. The electronic transition was obtained by ultraviolet-visible spectroscopy and time dependent-density function theory method with several solvents. The molecule’s reactive regions are obtained by Fukui function and MEP exploration. The compound was subjected to non-linear optical investigations to determine its dipole moment, first-order polarizability, and hyperpolarizability.

Keywords: DFT; NBO; RDG; AIM; NLO
Corresponding author: Muthu Sambantham, Department of Physics, Arignar Anna Government Arts College, Cheyyar 604407, Tamil Nadu, India, E-mail:

  1. Research ethics: This work does not contain any studies with human participants or animals by any of the authors.

  2. Author contributions: Deepthi Joseph – Writing – original draft preparation, formal analysis. Naiyf S. Alharbi – Data curation, resources, writing – original draft preparation, supervision, writing – review and editing, project administration. Ghulam Abbas – conceptualization, methodology, software, writing – original draft preparation, supervision. Muthu Sambantham – Conceptualization, resources, formal analysis, resources.

  3. Competing interests: The authors declare no conflicts of interest.

  4. Research funding: The authors express their sincere appreciation to the Researchers Supporting Project Number (RSP2023R70), King Saud University, Riyadh, Saudi Arabia.

  5. Data availability: The data presented in this work may be requested from the corresponding author.

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Received: 2023-11-13
Accepted: 2023-12-03
Published Online: 2023-12-22
Published in Print: 2024-04-25

© 2023 Walter de Gruyter GmbH, Berlin/Boston

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  1. Frontmatter
  2. Original Papers
  3. Facile hydrothermally grown cobalt oxide (Co3O4) nanostructures and their electrochemical performances
  4. Simple co-precipitation synthesis of activated carbon-cobalt ferrite (AC-CoFe2O4) nanocomposites: enhanced photocatalytic dye degradation and antimicrobial activity
  5. Physicochemical contrivance for exploring host-guest inclusion complex of a significant green solvent with a cyclic oligosaccharide and its innovative application optimized by computational approach
  6. Vibrational spectra, effect of solvents in UV-visible, electronic properties, charge distribution, molecular interaction and Fukui analysis on 3-amino-2,5-dichloropyridine
  7. Theoretical and experimental approach on investigation of ethylurea-water clusters
  8. Molecular level interaction, electrons excitation properties, solvent effect using IEFPCM investigation, topological surface, and docking analysis of 4-pyrrolidin-2-yl-pyridine
  9. Synthesis, DFT, in-silico molecular docking, molecular dynamic simulation and ADMET studies of (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6-trichlorophenyl) hydrazono) piperidine derivatives against the SARS-CoV-2 main-protease
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https://doi.org/10.1515/zpch-2023-0462
Schlagwörter für diesen Artikel
DFT; NBO; RDG; AIM; NLO

Artikel in diesem Heft

  1. Frontmatter
  2. Original Papers
  3. Facile hydrothermally grown cobalt oxide (Co3O4) nanostructures and their electrochemical performances
  4. Simple co-precipitation synthesis of activated carbon-cobalt ferrite (AC-CoFe2O4) nanocomposites: enhanced photocatalytic dye degradation and antimicrobial activity
  5. Physicochemical contrivance for exploring host-guest inclusion complex of a significant green solvent with a cyclic oligosaccharide and its innovative application optimized by computational approach
  6. Vibrational spectra, effect of solvents in UV-visible, electronic properties, charge distribution, molecular interaction and Fukui analysis on 3-amino-2,5-dichloropyridine
  7. Theoretical and experimental approach on investigation of ethylurea-water clusters
  8. Molecular level interaction, electrons excitation properties, solvent effect using IEFPCM investigation, topological surface, and docking analysis of 4-pyrrolidin-2-yl-pyridine
  9. Synthesis, DFT, in-silico molecular docking, molecular dynamic simulation and ADMET studies of (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6-trichlorophenyl) hydrazono) piperidine derivatives against the SARS-CoV-2 main-protease
  10. Unraveling the inhibitory potential of fatty acids from Cola lepidota seed against monoclonal antibody Fab fragment (9F8) (3VG0) leptin antagonism and restoration of ‘satiety’ in obesity condition: insight from quantum chemical analysis, pharmacokinetics, and molecular docking
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