3-Iodobenzaldehyde: XRD FT-IR, Raman and DFT studies

Kumar, C. S. C. and Parlak, C. and Tursun, M. and Fun, Hoong-Kun and Rhyman, L. and Ramasami, P. and Alswaidan, I. A. and Kesan, G. and Chandraju, S. and Quah, C. K. (2015) 3-Iodobenzaldehyde: XRD FT-IR, Raman and DFT studies. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 145. pp. 90-97. ISSN 1386-1425

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Official URL: https://doi.org/10.1016/j.saa.2015.02.079


The structure of 3-iodobenzaldehyde (3IB) was characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 3IB were examined using density functional theory (DFT) method, with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set for all atoms except for iodine. The LANL2DZ effective core basis set was used for iodine. Potential energy distribution (PED) analysis of normal modes was performed to identify characteristic frequencies. 3IB crystallizes in monoclinic space group P2(1)/c with the O-trans form. There is a good agreement between the theoretically predicted structural parameters, and vibrational frequencies and those obtained experimentally. In order to understand halogen effect, 3-halogenobenzaldehyde XC6H4CHO; X = F, Cl and Br] was also studied theoretically. The free energy difference between the isomers is small but the rotational barrier is about 8 kcal/mol. An atypical behavior of fluorine affecting conformational preference is observed. (C) 2015 Elsevier B.V. All rights reserved.

Item Type: Article
Uncontrolled Keywords: 3-Halogenobenzaldehyde; Crystal structure; Vibrational spectra; XRD; DFT
Subjects: D Physical Science > Sugar Technology
Divisions: PG Centre Mandya > Sugar Technology
Depositing User: Shrirekha N
Date Deposited: 04 Jun 2019 10:11
Last Modified: 04 Jun 2019 10:11
URI: http://eprints.uni-mysore.ac.in/id/eprint/2350

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