An experimental and density functional study on conformational and spectroscopic analysis of 5-methoxyindole-2-carboxylic acid
Küçük Resim Yok
Tarih
2015
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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. © 2014 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
5-Methoxyindole-2-carboxylic acid, Quantum chemical calculations, Spectroscopic characterization, 5-Methoxyindole-2-carboxylic acid, Density-functional study, Quantum chemical calculations, Spectroscopic characterization, 5-methoxyindole-2-carboxylic acid, alcohol, carbon, indole derivative, organic compound, proton, water, chemical structure, chemistry, computer program, conformation, dimerization, electron, hydrogen bond, infrared spectroscopy, nuclear magnetic resonance spectroscopy, quantum theory, Raman spectrometry, spectrophotometry, ultraviolet spectrophotometry, X ray crystallography, Carbon, Crystallography, X-Ray, Dimerization, Electrons, Ethanol, Hydrogen Bonding, Indoles, Magnetic Resonance Spectroscopy, Models, Molecular, Molecular Conformation, Organic Chemicals, Protons, Quantum Theory, Software, Spectrophotometry, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, Water, 5-Methoxyindole-2-carboxylic acid, Quantum chemical calculations, Spectroscopic characterization, 5-Methoxyindole-2-carboxylic acid, Density-functional study, Quantum chemical calculations, Spectroscopic characterization, 5-methoxyindole-2-carboxylic acid, alcohol, carbon, indole derivative, organic compound, proton, water, chemical structure, chemistry, computer program, conformation, dimerization, electron, hydrogen bond, infrared spectroscopy, nuclear magnetic resonance spectroscopy, quantum theory, Raman spectrometry, spectrophotometry, ultraviolet spectrophotometry, X ray crystallography, Carbon, Crystallography, X-Ray, Dimerization, Electrons, Ethanol, Hydrogen Bonding, Indoles, Magnetic Resonance Spectroscopy, Models, Molecular, Molecular Conformation, Organic Chemicals, Protons, Quantum Theory, Software, Spectrophotometry, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Spectrum Analysis, Raman, Water
Kaynak
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
137
