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Qualitative and quantitative study of intermolecular weak interactions for benzoic acid and anisic acid using terahertz spectroscopy combined with DFT

This article employs terahertz time-domain spectroscopy (THz-TDS) to measure the terahertz absorption spectra of benzoic acid and anisic acid within the frequency range of 0.6-2.4 THz. Simultaneously, under the framework of density functional theory (DFT), the B3LYP-D3 method and the M06-2X method w...

Ausführliche Beschreibung

Gespeichert in:
Hauptverfasser: Yueting Huang, Xianhua Yin, Yuan Tang
Format: Artigo
Sprache:Inglês
Veröffentlicht: Sociedade Brasileira de Química 2026-03-01
Schriftenreihe:Química Nova
Schlagworte:
THz-TDS
DFT
vibration modes
weak interactions
hydrogen bond.
Online-Zugang:http://www.scielo.br/pdf/qn/v49/0100-4042-qn-49-e-20260014.pdf
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