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Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex

The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H NMR chemical shift values of the title molecule, N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel(II) complex, (C18H18N2NiO4) in the ground state have been calculated using density functional...

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Main Authors: Abdul Wahab, Falynee Faha, Shamsuddin, Mustaffa, Ku Bulat, Ku Halim, Ismail, Noraznawati
Format: Article
Published: Elsevier Ltd. 2018
Subjects:
TP Chemical technology
Online Access:http://eprints.utm.my/id/eprint/85971/
http://dx.doi.org/10.1016/j.poly.2018.09.016
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spelling my.utm.859712020-08-31T13:53:47Z http://eprints.utm.my/id/eprint/85971/ Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex Abdul Wahab, Falynee Faha Shamsuddin, Mustaffa Ku Bulat, Ku Halim Ismail, Noraznawati TP Chemical technology The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H NMR chemical shift values of the title molecule, N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel(II) complex, (C18H18N2NiO4) in the ground state have been calculated using density functional theory (DFT) method with general (GEN) and 6-311++G(d,p) basis set, respectively. The theoretical results were compared with the experimental data. Calculated results show that DFT can well reproduce the structure of the title compound. The theoretical vibrational frequency and 1H NMR chemical shift values show good agreement with experimental data. In addition, by using time dependent (TD)-DFT method, a good agreement between the predicted electronic absorption and experimental values are observed. Elsevier Ltd. 2018-12 Article PeerReviewed Abdul Wahab, Falynee Faha and Shamsuddin, Mustaffa and Ku Bulat, Ku Halim and Ismail, Noraznawati (2018) Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex. Polyhedron, 156 . pp. 165-173. ISSN 0277-5387 http://dx.doi.org/10.1016/j.poly.2018.09.016
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic TP Chemical technology
spellingShingle TP Chemical technology
Abdul Wahab, Falynee Faha
Shamsuddin, Mustaffa
Ku Bulat, Ku Halim
Ismail, Noraznawati
Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex
description The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H NMR chemical shift values of the title molecule, N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel(II) complex, (C18H18N2NiO4) in the ground state have been calculated using density functional theory (DFT) method with general (GEN) and 6-311++G(d,p) basis set, respectively. The theoretical results were compared with the experimental data. Calculated results show that DFT can well reproduce the structure of the title compound. The theoretical vibrational frequency and 1H NMR chemical shift values show good agreement with experimental data. In addition, by using time dependent (TD)-DFT method, a good agreement between the predicted electronic absorption and experimental values are observed.
format Article
author Abdul Wahab, Falynee Faha
Shamsuddin, Mustaffa
Ku Bulat, Ku Halim
Ismail, Noraznawati
author_facet Abdul Wahab, Falynee Faha
Shamsuddin, Mustaffa
Ku Bulat, Ku Halim
Ismail, Noraznawati
author_sort Abdul Wahab, Falynee Faha
title Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex
title_short Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex
title_full Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex
title_fullStr Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex
title_full_unstemmed Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex
title_sort structural, density functional computational studies and antibacterial screening on n,n′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (ii) complex
publisher Elsevier Ltd.
publishDate 2018
url http://eprints.utm.my/id/eprint/85971/
http://dx.doi.org/10.1016/j.poly.2018.09.016
_version_ 1677781111649861632
score 13.211869

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