A potent anesthetic drug salt: experimental and computational studies

• The title compound Ethyl 4-aminobenzoate - 3,5-dinitrosalicylate salt [ES] has been synthesized, crystallized and characterized using FTIR, H-1 NMR, C-13 NMR and confirmed by single crystal X-ray diffraction method. The molecular structure and crystal packing were carried out using theoretical optimization at the DFT level and the concept of atom in molecules (AIM) analysis was performed. Further, the molecular packing is visualized and quantified using Hirshfeld surfaces analysis. The crystal structure is stabilized via intermolecular hydrogen bonds of the type N - H O-center dot center dot center dot and O - H O-center dot center dot center dot. The hydrogen bonding acquires three-dimensional architecture and the molecules in the crystal are connected through C(8) hydrogen motif. The inter contact H center dot center dot center dot O (45.0%) contributes more to the Hirshfeld surfaces and the strength and stability of the multicomponent crystal have been estimated using the energy framework calculation. Further, the biological study of the title compound was studied through antibacterial and antifungal activities. (C) 2022 The Authors. Published by Elsevier B.V.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

Nyckelord

Ethyl 4-aminobenzoate-3

5-dinitrosalicylate

Crystal structure

Hydrogen

motif

DFT

Antifungal

Hirshfeld surfaces

solid-state

ethyl

complexes

Chemistry

Ethyl 4-aminobenzoate-3

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