NDLI: An experimental and density functional study on conformational and spectroscopic analysis of 5-methoxyindole-2-carboxylic acid.

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An experimental and density functional study on conformational and spectroscopic analysis of 5-methoxyindole-2-carboxylic acid.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Asiri, Abdullah M. Karabacak, Mehmet Cinar, Mehmet
Description	Author Affiliation: Cinar M ( Department of Science Education, Bayburt University, 69000 Bayburt, Turkey. Electronic address: cnr.mehmet@gmail.com.); Karabacak M ( Department of Mechatronics Engineering, H.F.T. Technology Faculty, Celal Bayar University, 45400 Turgutlu, Manisa, Turkey.); Asiri AM ( Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia)
Abstract	In this article, a brief conformational and spectroscopic characterization of 5-methoxyindole-2-carboxylic acid (5-MeOICA) via experimental techniques and applications of quantum chemical methods is presented. The conformational analysis of the studied molecule was determined theoretically using density functional computations for ground state, and compared with previously reported experimental findings. The vibrational transitions were examined by measured FT-IR and FT-Raman spectroscopic data, and also results obtained from B3LYP and CAM-B3LYP functionals in combination with 6-311++G(d,p) basis set. The recorded proton and carbon NMR spectra in DMSO solution were analyzed to obtain the exact conformation. Due to intermolecular hydrogen bondings, NMR calculations were performed for the dimeric form of 5-MeOICA and so chemical shifts of those protons were predicted more accurately. Finally, electronic properties of steady compound were identified by a comparative study of UV absorption spectra in ethanol and water solution and TD-DFT calculations.
ISSN	13861425
Volume Number	137
e-ISSN	18733557
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Language	English
Publisher	Elsevier
Publisher Date	2015-02-25
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Indoles Chemistry Spectrophotometry Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Carbon Crystallography, X-ray Dimerization Electrons Ethanol Hydrogen Bonding Magnetic Resonance Spectroscopy Models, Molecular Molecular Conformation Organic Chemicals Protons Quantum Theory Software Spectrophotometry, Ultraviolet Water Journal Article Discipline Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation

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