Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex

James Tembei Titah; Tara Sheets; Liang Yang; Hua Jun Fan; Josh Daniel McLoud; Lizhi Ouyang; Zoe Brewer

doi:doi:10.11648/j.sjc.20221005.12

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Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex

James Tembei Titah, Tara Sheets, Liang Yang, Hua Jun Fan, Josh Daniel McLoud, Lizhi Ouyang, Zoe Brewer

Published in Science Journal of Chemistry (Volume 10, Issue 5)

Received: 6 August 2022 Accepted: 25 August 2022 Published: 8 September 2022

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Abstract

The structure and binding mode of N-Salicylidene alanine Ni (II) Schiff-base complex has been analyzed using experimental and computational techniques. The synthesis, characterization and computational studies of the Schiff-base complex revealed a more stable square planar geometry (structure 4a). Characterization of the complex was done using melting point/decomposition temperatures, solubility test, FT-IR and UV-visible spectroscopy. The N-Salicylidene alanine Schiff-base complex was seen to have a different melting point from alanine, which was used in the synthesis. The complex was soluble in water and most polar solvents, which is important for its intended application in biological systems. In addition, IR spectra of the complex revealed prominent stretching frequencies including the -C=N- imine group that are similar within 5-10 % margin to that of the most stable square planar computational model structure 4a. Furthermore, the UV-visible studies of the Schiff-base complex showed two prominent electronic transitions in both the experimental and computational model structures. These electronic transitions were assigned to the the ³T₁ → ³A₂ and ³T₁ → ³T₂ observed at 232 nm and 362 nm respectively. These transitions agree with the most stable square planar computational model structure corresponding to HOMO-6àLUMO+2, and HOMOàLUMO+1 observed at 236 nm and 372 nm respectively. Based on both the experimental and computational studies, the most stable structure of N-Salicylidene alanine Ni (II) Schiff-base complex adopts a square planar geometry around the Ni (II) center corresponding to structure 4a. The Schiff-base complex was found to be non-toxic towards prokaryotic gram positive (Staphylococcus aureus, Staphylococcus epidermis, Streptococcus mutants) and gram negative (Aquaspirillum serpens Escherichia coli) bacterial and eukaryotic (Saccharomyces cerevisiae) bacterial.

Published in	Science Journal of Chemistry (Volume 10, Issue 5)
DOI	10.11648/j.sjc.20221005.12
Page(s)	144-151
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Analysis, N-Salicylidene Alanine Ni (II), Experimental, Computational, Toxicity

References

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APA Style

James Tembei Titah, Tara Sheets, Liang Yang, Hua Jun Fan, Josh Daniel McLoud, et al. (2022). Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex. Science Journal of Chemistry, 10(5), 144-151. https://doi.org/10.11648/j.sjc.20221005.12

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ACS Style

James Tembei Titah; Tara Sheets; Liang Yang; Hua Jun Fan; Josh Daniel McLoud, et al. Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex. Sci. J. Chem. 2022, 10(5), 144-151. doi: 10.11648/j.sjc.20221005.12

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AMA Style

James Tembei Titah, Tara Sheets, Liang Yang, Hua Jun Fan, Josh Daniel McLoud, et al. Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex. Sci J Chem. 2022;10(5):144-151. doi: 10.11648/j.sjc.20221005.12

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@article{10.11648/j.sjc.20221005.12,
  author = {James Tembei Titah and Tara Sheets and Liang Yang and Hua Jun Fan and Josh Daniel McLoud and Lizhi Ouyang and Zoe Brewer},
  title = {Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex},
  journal = {Science Journal of Chemistry},
  volume = {10},
  number = {5},
  pages = {144-151},
  doi = {10.11648/j.sjc.20221005.12},
  url = {https://doi.org/10.11648/j.sjc.20221005.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20221005.12},
  abstract = {The structure and binding mode of N-Salicylidene alanine Ni (II) Schiff-base complex has been analyzed using experimental and computational techniques. The synthesis, characterization and computational studies of the Schiff-base complex revealed a more stable square planar geometry (structure 4a). Characterization of the complex was done using melting point/decomposition temperatures, solubility test, FT-IR and UV-visible spectroscopy. The N-Salicylidene alanine Schiff-base complex was seen to have a different melting point from alanine, which was used in the synthesis. The complex was soluble in water and most polar solvents, which is important for its intended application in biological systems. In addition, IR spectra of the complex revealed prominent stretching frequencies including the -C=N- imine group that are similar within 5-10 % margin to that of the most stable square planar computational model structure 4a. Furthermore, the UV-visible studies of the Schiff-base complex showed two prominent electronic transitions in both the experimental and computational model structures. These electronic transitions were assigned to the the 3T1 → 3A2 and 3T1 → 3T2 observed at 232 nm and 362 nm respectively. These transitions agree with the most stable square planar computational model structure corresponding to HOMO-6àLUMO+2, and HOMOàLUMO+1 observed at 236 nm and 372 nm respectively. Based on both the experimental and computational studies, the most stable structure of N-Salicylidene alanine Ni (II) Schiff-base complex adopts a square planar geometry around the Ni (II) center corresponding to structure 4a. The Schiff-base complex was found to be non-toxic towards prokaryotic gram positive (Staphylococcus aureus, Staphylococcus epidermis, Streptococcus mutants) and gram negative (Aquaspirillum serpens Escherichia coli) bacterial and eukaryotic (Saccharomyces cerevisiae) bacterial.},
 year = {2022}
}

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TY  - JOUR
T1  - Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex
AU  - James Tembei Titah
AU  - Tara Sheets
AU  - Liang Yang
AU  - Hua Jun Fan
AU  - Josh Daniel McLoud
AU  - Lizhi Ouyang
AU  - Zoe Brewer
Y1  - 2022/09/08
PY  - 2022
N1  - https://doi.org/10.11648/j.sjc.20221005.12
DO  - 10.11648/j.sjc.20221005.12
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 144
EP  - 151
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20221005.12
AB  - The structure and binding mode of N-Salicylidene alanine Ni (II) Schiff-base complex has been analyzed using experimental and computational techniques. The synthesis, characterization and computational studies of the Schiff-base complex revealed a more stable square planar geometry (structure 4a). Characterization of the complex was done using melting point/decomposition temperatures, solubility test, FT-IR and UV-visible spectroscopy. The N-Salicylidene alanine Schiff-base complex was seen to have a different melting point from alanine, which was used in the synthesis. The complex was soluble in water and most polar solvents, which is important for its intended application in biological systems. In addition, IR spectra of the complex revealed prominent stretching frequencies including the -C=N- imine group that are similar within 5-10 % margin to that of the most stable square planar computational model structure 4a. Furthermore, the UV-visible studies of the Schiff-base complex showed two prominent electronic transitions in both the experimental and computational model structures. These electronic transitions were assigned to the the 3T1 → 3A2 and 3T1 → 3T2 observed at 232 nm and 362 nm respectively. These transitions agree with the most stable square planar computational model structure corresponding to HOMO-6àLUMO+2, and HOMOàLUMO+1 observed at 236 nm and 372 nm respectively. Based on both the experimental and computational studies, the most stable structure of N-Salicylidene alanine Ni (II) Schiff-base complex adopts a square planar geometry around the Ni (II) center corresponding to structure 4a. The Schiff-base complex was found to be non-toxic towards prokaryotic gram positive (Staphylococcus aureus, Staphylococcus epidermis, Streptococcus mutants) and gram negative (Aquaspirillum serpens Escherichia coli) bacterial and eukaryotic (Saccharomyces cerevisiae) bacterial.
VL  - 10
IS  - 5
ER  -

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Author Information

James Tembei Titah

Department of Chemistry, Science and Mathematics, Tabor College, Hillsboro, USA
Tara Sheets

Department of Chemistry, Science and Mathematics, Tabor College, Hillsboro, USA
Liang Yang

College of Chemical Engineering, Sichuan University of Science and Engineering, Zigong, PR China
Hua Jun Fan

College of Chemical Engineering, Sichuan University of Science and Engineering, Zigong, PR China
Josh Daniel McLoud

Department of Chemistry, Science and Mathematics, Tabor College, Hillsboro, USA
Lizhi Ouyang

Department of Mathematical Sciences, Tennessee State University, Nashville, USA
Zoe Brewer

Department of Chemistry, Science and Mathematics, Tabor College, Hillsboro, USA

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APA Style

James Tembei Titah, Tara Sheets, Liang Yang, Hua Jun Fan, Josh Daniel McLoud, et al. (2022). Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex. Science Journal of Chemistry, 10(5), 144-151. https://doi.org/10.11648/j.sjc.20221005.12

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ACS Style

James Tembei Titah; Tara Sheets; Liang Yang; Hua Jun Fan; Josh Daniel McLoud, et al. Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex. Sci. J. Chem. 2022, 10(5), 144-151. doi: 10.11648/j.sjc.20221005.12

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AMA Style

James Tembei Titah, Tara Sheets, Liang Yang, Hua Jun Fan, Josh Daniel McLoud, et al. Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex. Sci J Chem. 2022;10(5):144-151. doi: 10.11648/j.sjc.20221005.12

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@article{10.11648/j.sjc.20221005.12,
  author = {James Tembei Titah and Tara Sheets and Liang Yang and Hua Jun Fan and Josh Daniel McLoud and Lizhi Ouyang and Zoe Brewer},
  title = {Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex},
  journal = {Science Journal of Chemistry},
  volume = {10},
  number = {5},
  pages = {144-151},
  doi = {10.11648/j.sjc.20221005.12},
  url = {https://doi.org/10.11648/j.sjc.20221005.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20221005.12},
  abstract = {The structure and binding mode of N-Salicylidene alanine Ni (II) Schiff-base complex has been analyzed using experimental and computational techniques. The synthesis, characterization and computational studies of the Schiff-base complex revealed a more stable square planar geometry (structure 4a). Characterization of the complex was done using melting point/decomposition temperatures, solubility test, FT-IR and UV-visible spectroscopy. The N-Salicylidene alanine Schiff-base complex was seen to have a different melting point from alanine, which was used in the synthesis. The complex was soluble in water and most polar solvents, which is important for its intended application in biological systems. In addition, IR spectra of the complex revealed prominent stretching frequencies including the -C=N- imine group that are similar within 5-10 % margin to that of the most stable square planar computational model structure 4a. Furthermore, the UV-visible studies of the Schiff-base complex showed two prominent electronic transitions in both the experimental and computational model structures. These electronic transitions were assigned to the the 3T1 → 3A2 and 3T1 → 3T2 observed at 232 nm and 362 nm respectively. These transitions agree with the most stable square planar computational model structure corresponding to HOMO-6àLUMO+2, and HOMOàLUMO+1 observed at 236 nm and 372 nm respectively. Based on both the experimental and computational studies, the most stable structure of N-Salicylidene alanine Ni (II) Schiff-base complex adopts a square planar geometry around the Ni (II) center corresponding to structure 4a. The Schiff-base complex was found to be non-toxic towards prokaryotic gram positive (Staphylococcus aureus, Staphylococcus epidermis, Streptococcus mutants) and gram negative (Aquaspirillum serpens Escherichia coli) bacterial and eukaryotic (Saccharomyces cerevisiae) bacterial.},
 year = {2022}
}

Copy | Download

TY  - JOUR
T1  - Comparative Analysis of the Experimental, Computational, and Bacterial Growth Inhibition Studies on the Structure of N-Salicylidene Alanine Ni (II) Complex
AU  - James Tembei Titah
AU  - Tara Sheets
AU  - Liang Yang
AU  - Hua Jun Fan
AU  - Josh Daniel McLoud
AU  - Lizhi Ouyang
AU  - Zoe Brewer
Y1  - 2022/09/08
PY  - 2022
N1  - https://doi.org/10.11648/j.sjc.20221005.12
DO  - 10.11648/j.sjc.20221005.12
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 144
EP  - 151
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20221005.12
AB  - The structure and binding mode of N-Salicylidene alanine Ni (II) Schiff-base complex has been analyzed using experimental and computational techniques. The synthesis, characterization and computational studies of the Schiff-base complex revealed a more stable square planar geometry (structure 4a). Characterization of the complex was done using melting point/decomposition temperatures, solubility test, FT-IR and UV-visible spectroscopy. The N-Salicylidene alanine Schiff-base complex was seen to have a different melting point from alanine, which was used in the synthesis. The complex was soluble in water and most polar solvents, which is important for its intended application in biological systems. In addition, IR spectra of the complex revealed prominent stretching frequencies including the -C=N- imine group that are similar within 5-10 % margin to that of the most stable square planar computational model structure 4a. Furthermore, the UV-visible studies of the Schiff-base complex showed two prominent electronic transitions in both the experimental and computational model structures. These electronic transitions were assigned to the the 3T1 → 3A2 and 3T1 → 3T2 observed at 232 nm and 362 nm respectively. These transitions agree with the most stable square planar computational model structure corresponding to HOMO-6àLUMO+2, and HOMOàLUMO+1 observed at 236 nm and 372 nm respectively. Based on both the experimental and computational studies, the most stable structure of N-Salicylidene alanine Ni (II) Schiff-base complex adopts a square planar geometry around the Ni (II) center corresponding to structure 4a. The Schiff-base complex was found to be non-toxic towards prokaryotic gram positive (Staphylococcus aureus, Staphylococcus epidermis, Streptococcus mutants) and gram negative (Aquaspirillum serpens Escherichia coli) bacterial and eukaryotic (Saccharomyces cerevisiae) bacterial.
VL  - 10
IS  - 5
ER  -

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