Concepedia

Synthesis, computational, reactivity analysis, non-covalent interaction and docking studies on (N1E,N2E)-N1,N2-bis(2,4-dichlorobenzylidene)-4-methylbenzene-1,2-diamine

N. Elangovan, T. Sankar Ganesan, A. Vishveshwaran, Natarajan Arumugam, Abdulrahman I. Almansour, Srinivasan Chandrasekar, Renjith Thomas

Journal of Molecular Structure · 2024 · 25 citations · 50 references

DOI

Concepts

References

50

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

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Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

Zeynep Demi̇rci̇oğlu, Orhan Büyükgüngör · Journal of Molecular Structure · 2015 · 325 citations

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Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile

K. Arulaabaranam, S. Muthu, G. Mani et al. · Heliyon · 2021 · 136 citations · Full text

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The spectroscopic (FT-IR, UV–vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile

Zeynep Demi̇rci̇oğlu, Orhan Büyükgüngör · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2014 · 136 citations

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Hydrogen bonds interactions in biuret-water clusters: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NLO analysis

Аleksandr S. Kazachenko, Аleksandr S. Kazachenko, Noureddine Issaoui et al. · Journal of King Saud University - Science · 2022 · 128 citations · Full text

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