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Journals / Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik / 2017 / Cilt: 18 - Sayı: 2

STRUCTURAL CHARACTERIZATION AND PHOTOCHEMISTRY OF 2-CHLORO-6-FLUOROBENZOIC ACID ISOLATED IN A XENON MATRIX

Nihal KUŞ
Pages
315–322
Publication Date
2022-10-11
DOI
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⚡ TL;DR(Too Long; Didn't Read)

Laser UV ( = 235 nm) excitation of matrix-isolated ClFBA led to prompt decarboxylation of the compound, with production of CO2 and 1-chloro-3-fluorobenzene (ClFB), whose vibrational signatures could be doubtlessly identified in the spectra of the photolysed matrix

📌 3 Key Takeaways

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Objective & Hypothesis:2-Chloro-6-fluorobenzoic acid (ClFBA) was studied by low temperature solid state FTIR spectroscopy in a Xe matrix and complemented by DFT(B3LYP)/6-311++G(d,p) calculations.
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Key Findings & Data:Conformers II and III are ca.17 kJ mol-1 higher in energy than the most stable conformer (I), and possess a trans carboxylic acid moiety, while form I has this group in the cis conformation.
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Conclusion & Impact:Laser UV ( = 235 nm) excitation of matrix-isolated ClFBA led to prompt decarboxylation of the compound, with production of CO2 and 1-chloro-3-fluorobenzene (ClFB), whose vibrational signatures could be doubtlessly identified in the spectra of the photolysed matrix
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

2-Chloro-6-fluorobenzoic acid (ClFBA) was studied by low temperature solid state FTIR spectroscopy in a Xe matrix and complemented by DFT(B3LYP)/6-311++G(d,p) calculations. According to the theoretical calculations, the ClFBA molecule exists in three different conformers. Conformers II and III are ca.17 kJ mol-1 higher in energy than the most stable conformer (I), and possess a trans carboxylic acid moiety, while form I has this group in the cis conformation. According to the energy data predicted theoretically only the conformer I was expected to be present in the cryogenic xenon matrix, a result that was confirmed experimentally. Attempts for in situ generation and detection of forms II and III by near-IR (2OH; 6867 cm-1) excitation of conformer I indicated that in solid xenon, once produced, these conformers promptly relax by tunneling to the most stable conformer. Laser UV ( = 235 nm) excitation of matrix-isolated ClFBA led to prompt decarboxylation of the compound, with production of CO2 and 1-chloro-3-fluorobenzene (ClFB), whose vibrational signatures could be doubtlessly identified in the spectra of the photolysed matrix

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Cite This Article

KUŞ, N. (2022). STRUCTURAL CHARACTERIZATION AND PHOTOCHEMISTRY OF 2-CHLORO-6-FLUOROBENZOIC ACID ISOLATED IN A XENON MATRIX. Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :A-Uygulamalı Bilimler ve Mühendislik, Cilt: 18 - Sayı: 2, 315–322. https://ajindex.com/articles/438261

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