Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde

Abstract Two Schiff bases, (E)-1-(4-methoxyphenyl)-N-((E)-3-(4-nitrophenyl)allylidene)methanamine (compound 1) and (E)-N-((E)-3-(4-nitrophenyl)allylidene)-2-phenylethanamine (compound 2) have been synthesized and characterized using spectroscopic methods; time of flight MS, 1H and 13C NMR, FT-IR, UV...

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Autores principales:	Friday E. Ani, Collins U. Ibeji, Nnamdi L. Obasi, Monsuru T. Kelani, Kingsley Ukogu, Gideon F. Tolufashe, Segun A. Ogundare, Oluwatoba E. Oyeneyin, Glenn E. M. Maguire, Hendrik G. Kruger
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/49d7c559f51648bd991c477bb6e0ef8a
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spelling	oai:doaj.org-article:49d7c559f51648bd991c477bb6e0ef8a2021-12-02T15:51:12ZCrystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde10.1038/s41598-021-87370-02045-2322https://doaj.org/article/49d7c559f51648bd991c477bb6e0ef8a2021-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-87370-0https://doaj.org/toc/2045-2322Abstract Two Schiff bases, (E)-1-(4-methoxyphenyl)-N-((E)-3-(4-nitrophenyl)allylidene)methanamine (compound 1) and (E)-N-((E)-3-(4-nitrophenyl)allylidene)-2-phenylethanamine (compound 2) have been synthesized and characterized using spectroscopic methods; time of flight MS, 1H and 13C NMR, FT-IR, UV–VIS, photoluminescence and crystallographic methods. The structural and electronic properties of compounds 1 and 2 in the ground state were also examined using the DFT/B3LYP functional and 6-31 + G(d,p) basis set, while the electronic transitions for excited state calculations were carried out using the TD-DFT/6-31 + G(d,p) method. The Schiff base compounds, 1 and 2 crystallized in a monoclinic crystal system and the P21/c space group. The emission spectra of the compounds are attributed to conjugated π-bond interaction while the influence of the intra-ligand charge transfer resulted in a broad shoulder for 1 and a double emission peak for 2. The calculated transitions at 450 and 369 nm for 1 and 2 respectively are in reasonable agreement with the experimental results. The higher values of dipole moment, linear polarizability and first hyperpolarizability of 1, suggest a better optical property and better candidate for the development of nonlinear optical (NLO) materials.Friday E. AniCollins U. IbejiNnamdi L. ObasiMonsuru T. KelaniKingsley UkoguGideon F. TolufasheSegun A. OgundareOluwatoba E. OyeneyinGlenn E. M. MaguireHendrik G. KrugerNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Friday E. Ani Collins U. Ibeji Nnamdi L. Obasi Monsuru T. Kelani Kingsley Ukogu Gideon F. Tolufashe Segun A. Ogundare Oluwatoba E. Oyeneyin Glenn E. M. Maguire Hendrik G. Kruger Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde
description	Abstract Two Schiff bases, (E)-1-(4-methoxyphenyl)-N-((E)-3-(4-nitrophenyl)allylidene)methanamine (compound 1) and (E)-N-((E)-3-(4-nitrophenyl)allylidene)-2-phenylethanamine (compound 2) have been synthesized and characterized using spectroscopic methods; time of flight MS, 1H and 13C NMR, FT-IR, UV–VIS, photoluminescence and crystallographic methods. The structural and electronic properties of compounds 1 and 2 in the ground state were also examined using the DFT/B3LYP functional and 6-31 + G(d,p) basis set, while the electronic transitions for excited state calculations were carried out using the TD-DFT/6-31 + G(d,p) method. The Schiff base compounds, 1 and 2 crystallized in a monoclinic crystal system and the P21/c space group. The emission spectra of the compounds are attributed to conjugated π-bond interaction while the influence of the intra-ligand charge transfer resulted in a broad shoulder for 1 and a double emission peak for 2. The calculated transitions at 450 and 369 nm for 1 and 2 respectively are in reasonable agreement with the experimental results. The higher values of dipole moment, linear polarizability and first hyperpolarizability of 1, suggest a better optical property and better candidate for the development of nonlinear optical (NLO) materials.
format	article
author	Friday E. Ani Collins U. Ibeji Nnamdi L. Obasi Monsuru T. Kelani Kingsley Ukogu Gideon F. Tolufashe Segun A. Ogundare Oluwatoba E. Oyeneyin Glenn E. M. Maguire Hendrik G. Kruger
author_facet	Friday E. Ani Collins U. Ibeji Nnamdi L. Obasi Monsuru T. Kelani Kingsley Ukogu Gideon F. Tolufashe Segun A. Ogundare Oluwatoba E. Oyeneyin Glenn E. M. Maguire Hendrik G. Kruger
author_sort	Friday E. Ani
title	Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde
title_short	Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde
title_full	Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde
title_fullStr	Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde
title_full_unstemmed	Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde
title_sort	crystal, spectroscopic and quantum mechanics studies of schiff bases derived from 4-nitrocinnamaldehyde
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/49d7c559f51648bd991c477bb6e0ef8a
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Crystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde

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