October 12, 2025Open Access

Crystal Structure, Hirshfeld Surface Analysis, DFT Calculations, HOMO–LUMO Study, and UV–Visible Spectrum of 2,4,5-Trimethoxybenzaldehyde

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Authors

HBHazem Bouraoui SKS. Khodja MAMohamed Amine Atoui

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Overview

Single-crystal X-ray diffraction reveals crystal structure characteristics of 2,4,5-trimethoxybenzaldehyde, indicating specific molecular interactions.

Key Points

The crystal structure determined through X-ray diffraction shows the compound adopts a monoclinic system and features hydrogen bonding.
Hirshfeld surface analysis highlights H···H interactions as significant, contributing over 44% to molecular contacts in the crystal.
DFT calculations provide optimized geometry with HOMO-LUMO energies at −0.214 a.u. and −0.056 a.u., crucial for understanding electronic properties.
The UV-visible spectrum exhibits two peaks at 335 nm and 345 nm, indicating electronic transitions relevant to the compound's properties.

Cite This Study

Bouraoui et al. (2025) studied this question.

synapsesocial.com/papers/68ebe3d6becc64ad52fdadff https://doi.org/10.21203/rs.3.rs-7615307/v1

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October 12, 2025Open Access

Crystal Structure, Hirshfeld Surface Analysis, DFT Calculations, HOMO–LUMO Study, and UV–Visible Spectrum of 2,4,5-Trimethoxybenzaldehyde

View Full Paper

Ask AI

Bookmark

Authors

HBHazem Bouraoui SKS. Khodja MAMohamed Amine Atoui

Discussion

Member takes

Overview

Single-crystal X-ray diffraction reveals crystal structure characteristics of 2,4,5-trimethoxybenzaldehyde, indicating specific molecular interactions.

Key Points

The crystal structure determined through X-ray diffraction shows the compound adopts a monoclinic system and features hydrogen bonding.
Hirshfeld surface analysis highlights H···H interactions as significant, contributing over 44% to molecular contacts in the crystal.
DFT calculations provide optimized geometry with HOMO-LUMO energies at −0.214 a.u. and −0.056 a.u., crucial for understanding electronic properties.
The UV-visible spectrum exhibits two peaks at 335 nm and 345 nm, indicating electronic transitions relevant to the compound's properties.

Cite This Study

Bouraoui et al. (2025) studied this question.

synapsesocial.com/papers/68ebe3d6becc64ad52fdadff https://doi.org/10.21203/rs.3.rs-7615307/v1

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