Vibrational frequency analysis, FT-IR and Laser-Raman spectra, DFT studies on ethyl (2E)-2-cyano-3-(4-methoxyphenyl)-acrylate
15 Sep 2014-Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (Spectrochim Acta A Mol Biomol Spectrosc)-Vol. 130, pp 96-104
TL;DR: The highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital [LUMO] energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations.
About: This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2014-09-15. It has received 17 citations till now. The article focuses on the topics: HOMO/LUMO & Molecular geometry.
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TL;DR: In this paper, the structure of 4-Hydroxy-3methoxycinnamaldehyde (4H3MC) has been analyzed by spectroscopic and theoretical investigations, and the vibrational spectral analysis of title compound was characterized by FT-IR and FT-Raman in the mid IR region.
25 citations
TL;DR: The binding affinity of ligand and complex was found to be better than docking results of chloroquine, hydroxychloroquine and remdesivir, and reasonably well as compared to recently known antiviral drugs.
23 citations
TL;DR: In this article, state-of-the-art quantum level simulations were used to predict the infrared and Raman spectra of the most stable conformer of imidacloprid.
18 citations
TL;DR: In this paper, new derivatives of pyrimidine 5-([1, 1-biphenyl]-4-yl) pyrimidine (3a), 5-[4-(methylsulfanyl)phenyl]pyrimidine (3b), 5-(4-(trifluoromethoxy)-phenyl)pyrimidines (3c), and 5-(2,3-dichlorophenyl)-pyrimidis (3d) were synthesized through Suzuki-Miyaura coupling, and assessed by 1H NMR, 13C
18 citations
References
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TL;DR: The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis.
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