A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone-Reference-Cited by-同舟云学术

A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone

Published:2017-11-14 Issue:1 Volume:15 Page:238-246
ISSN:2391-5420
Container-title:Open Chemistry
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Author:

Al-Wabli Reem I.¹,Govindarajan Munusamy²³,Almutairi Maha S.¹,Attia Mohamed I.¹⁴

Affiliation:

1. Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh, 11451, Saudi Arabia

2. Department of Physics, Avvaiyar Government College for Women (AGCW), Karaikal, Puducherry 609602, India

3. Department of Physics, Arignar Anna Government Arts and Science College for Women (AAGASC), Karaikal, Puducherry 609602, India

4. Medicinal and Pharmaceutical Chemistry Department, Pharmaceutical and Drug Industries Research Division, National Research Centre (ID: 60014618), El Bohooth Street, Giza, Dokki, 12622, Egypt

Abstract

Abstract(5-Methoxy-1H-indol-1-yl)(5-methoxy-1H-indol-2-yl)methanone (MIMIM) is a bis-indolic derivative that can be used as a precursor to a variety of melatonin receptor ligands. In this work, the energetic and spectroscopic profiles of MIMIM were studied by a combined DFT and experimental approach. The IR, Raman, UV-Vis, 1H NMR and 13C NMR spectra were calculated by PBEPBE and B3LYP methods, and compared with experimental ones. Results showed good agreement between theoretical and experimental values. Mulliken population and natural bond orbital analysis were also performed by time-dependent DFT approach to evaluate the electronic properties of the title molecule.

Publisher

Walter de Gruyter GmbH

Subject

Materials Chemistry,General Chemistry

Link

https://www.degruyter.com/downloadpdf/journals/chem/15/1/article-p238.xml

Reference64 articles.

1. N-Acetyl-5-arylalkoxytryptamine analogs: probing the melatonin receptors for MT1-selectivity;Arch. Pharm.,2011

2. Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) profiling and computational studies on methyl 5-methoxy-1H-indole-2-carboxylate: A potential precursor to biologically active molecules;J. Mol. Struct.,2017

3. Comparison of DFT methods for molecular structure and vibrational spectrum of pyrimidine molecule;J. Chem. Pharm. Res.,2014

4. Synthesis and ab initio/DFT studies on 2-(4-methoxyphenyl)benzo[d] thiazole;Int. J. Mol. Sci.,2007

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