Cilt 18, Sayı 2, Sayfalar 315 - 322 2017-06-30

Structural Characterization and Photochemistry of 2-Chloro-6-Fluorobenzoic Acid Isolated in a Xenon Matrix

Nihal Kuş [1]

137 72

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. The ClFBA molecule exists in three different conformers, according to the theoretical calculations. The second and third conformers (II, III) are higher in energy than the most stable conformer (I) by ca. 17 kJ mol-1, and bear 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 (2nOH; 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 (l = 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. 

2-Chloro-6-fluorobenzoic acid,Matrix isolation spectra,DFT(B3LYP) calculations,FTIR spectroscopy,1-Chloro-3-fluorobenzene,UV-induced photolysis
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Konular Mühendislik ve Temel Bilimler
Dergi Bölümü Araştırma Makalesi
Yazarlar

Yazar: Nihal Kuş
E-posta: nkus@anadolu.edu.tr
Ülke: Turkey


Bibtex @araştırma makalesi { aubtda289194, journal = {Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik}, issn = {1302-3160}, address = {Anadolu Üniversitesi}, year = {2017}, volume = {18}, pages = {315 - 322}, doi = {10.18038/aubtda.289194}, title = {Structural Characterization and Photochemistry of 2-Chloro-6-Fluorobenzoic Acid Isolated in a Xenon Matrix}, language = {en}, key = {cite}, author = {Kuş, Nihal} }
APA Kuş, N . (2017). 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, 18 (2), 315-322. DOI: 10.18038/aubtda.289194
MLA Kuş, N . "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 18 (2017): 315-322 <http://dergipark.gov.tr/aubtda/issue/29641/289194>
Chicago Kuş, N . "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 18 (2017): 315-322
RIS TY - JOUR T1 - Structural Characterization and Photochemistry of 2-Chloro-6-Fluorobenzoic Acid Isolated in a Xenon Matrix AU - Nihal Kuş Y1 - 2017 PY - 2017 N1 - doi: 10.18038/aubtda.289194 DO - 10.18038/aubtda.289194 T2 - Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik JF - Journal JO - JOR SP - 315 EP - 322 VL - 18 IS - 2 SN - 1302-3160-2146-0205 M3 - doi: 10.18038/aubtda.289194 UR - http://dx.doi.org/10.18038/aubtda.289194 Y2 - 2017 ER -
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