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Quantum Chemistry

CYANOAMINODIHYDROPYRIDINES: QUANTUM CHEMICAL CALCULATIONS, SPECTRAL ANALYSES AND MOLECULAR DOCKING STUDIES

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Authors: Michael Purushothaman, Sultan Erkan, Karuppiah Loganathan, Paul Daniel Jebaraj, Stephen Parimala Vaijayanthi

Year

2025

Paper ID

13945

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

65

Citations

0

Abstract

Structural and electronic studies on our previously synthesized 4a–4d were conducted at the B3LYP/6-31G(d,p) computational level. IR and NMR spectra for 4a-4d were calculated. The frontier molecular orbitals and molecular electrostatic potential map of compounds 4a–4d were calculated to further speculate on the electronic property and active sites. Molecular docking for antibacterial and antifungal activities was presented.

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  • This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
  • It adds a 2025 reference point for readers tracking recent quantum research.
  • Structural and electronic studies on our previously synthesized 4a–4d were conducted at the B3LYP/6-31G(d,p) computational level.

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References & Citation Signals

[1] DOI https://doi.org/10.33435/tcandtc.1704526 [2] Publisher https://doi.org/10.33435/tcandtc.1704526

Local Citation Graph (Related-Paper Links)

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External citation index: OpenAlex citation signal • updated 2026-10-21 18:18:20

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