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

| Peer-Reviewed

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

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

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), 2022. Published by Science Publishing Group

Keywords

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

References

[1]	James T. Titah, Coulibaly W. Karime, Kevin Chambers, Anita Balogh, Kevin Joannou. Synthesis, Characterization and Bacterial Growth Inhibitory Properties of Schiff-Base Ligands Derived from Amino Acids. Science Journal of Chemistry, 2020, Vol. 8, (1), pp 1-6.
[2]	Abu-Dief A. M., and Mohamed I. M. A. Beni-Suef University Journal of Basic and Applied Sciences, 2015, (4), pp 119-133; Helmut Quast, Wolfgang Nüdling, Gerhard Klemm, Andreas Kirschfeld, Patrik Neuhaus, Wolfram Sander, David A. Hrovat and Weston Thatcher Borden. A Perimidine-Derived Non-Kekulé Triplet Diradical. The Journal of Organic Chemistry, 2008, Vol. 73, (13), pp 4956-4961. https://doi.org/10.1021/jo800589y
[3]	Ghosh K. et al., RSC Advances, 2018, (8), pp 28216-28237.
[4]	Mohamed Gaber et al., Journal of Iranian Chemical Society, 2019, (16), pp 169-182, b. M. Alias, H. Kassum and C. Shakir, JAAUBAS, 2014, Vol. 15, pp 28-34.
[5]	Kangah Niameke Jean-Baptiste et al., International Journal of Pharmaceutical Science Invention, 2019, (8), issue II, pp 48-54.
[6]	Jawoor, S. S., Patil, S. A., & Toragalmath, S. S. Synthesis and characterization of heteroleptic schiff base transition metal complexes: a study of anticancer, antimicrobial, dna cleavage and anti-tb activity. Journal of Coordination Chemistry, 2018, Vol. 71, (2), pp 271–283.
[7]	Chaudhary N. K. and Mishra P., bioinorganic chemistry and applications, 2017, pp 1-13.
[8]	Emad Yousif et al., Arabian Journal of Chemistry, 2017, (10), pp S1639-S1644.
[9]	Majid Rezaeivala, Journal of Saudi Chemical Society, 2017, (21), pp 420-424.
[10]	Eliene Leandrode Araujo et al., International Journal of Biological Macromolecules, 2017, (95), pp 168-176.
[11]	Mangamamba T., Ganorkar M. C., Swarnabala G., International Journal of Inorganic Chemistry, 2014, pp 1-22.
[12]	El-Sherif A. A., Aljahdali M. S., Journal of Coordination Chemistry, 2013, Vol. 66, (19), pp 3423-3468.
[13]	Rimbu C., Danac R., Pui A., Chem Pharm Bull., 2014, Vol. 62, (1), pp 12-15.
[14]	Miessler G. L., Fisher P. J., and Tarr D. A., Inorganic Chemistry, 2013, 5th Edition.
[15]	Kashyap, S., Kumar, S., Ramasamy, K. et al. Synthesis, biological evaluation and corrosion inhibition studies of transition metal complexes of Schiff base. Chemistry Central Journal, 2018, Vol. 12, pp 117.
[16]	Bauer, A. W., Perry D. M., and Kirby W. M. M., Single disc antibiotic sensitivity testing of Staphylococci. A. M. A. Arch. Intern. Med. 1959, Vol. 104, pp 208–216.
[17]	Bauer, A. W., Kirby W. M. M., Sherris J. C., and Turck M., Antibiotic susceptibility testing by a standardized single disk method. Am. J. Clin. Pathol. 1966, Vol., pp 36: 493-496.
[18]	Kourmouli, A., Valenti, M., van Rijn, E., Beaumont, H., Kalantzi, O. I., Schmidt-Ott, A., & Biskos, G., Can disc diffusion susceptibility tests assess the antimicrobial activity of engineered nanoparticles. Journal of nanoparticle research: an interdisciplinary forum for nanoscale science and technology, 2018, Vol. 20, (3), pp 62. https://doi.org/10.1007/s11051-018-4152-3
[19]	Hudzicki, J., Kirby-Bauer disk diffusion susceptibility test protocol. American society for microbiology, 2009, Vol. 15, pp 55-63.
[20]	Tirado-Rives J. and Jorgensen W. L., “Performance of B3LYP density functional methods for a large set of organic molecules,” J. Chem. Theory and Comput., 2008, Vol. 4, pp 297-306.
[21]	Woon D. E. and Dunning Jr T. H., “Gaussian-basis sets for use in correlated molecular calculations. 3. The atoms aluminum through argon,” J. Chem. Phys., 1993, Vol. 98 pp 1358-71.
[22]	Rassolov V. A., Ratner M, A, Pople J. A., Redfern P. C., and Curtiss L. A., “6-31G* Basis Set for Third-Row Atoms,” J. Comp. Chem., 2001, Vol. 22, pp 976-84.
[23]	Parr R. G. and Yang W., Density-functional theory of atoms and molecules, 1989, Oxford Univ. Press, Oxford.
[24]	Dobbs K. D. and Hehre W. J., “Molecular-orbital theory of the properties of inorganic and organometallic compounds. 4. Extended basis-sets for 3rd row and 4th row, main-group elements,” J. Comp. Chem., 1986, Vol. 7, pp 359-78.
[25]	De Castro E. V. R. and Jorge F. E., “Accurate universal gaussian basis set for all atoms of the periodic table,” 1998, pp 5225-29.
[26]	Adamo C., Le Bahers T., Savarese M., Wilbraham L., García G., Fukuda R., Ehara M., Rega N., and Ciofini I., “Exploring excited states using Time Dependent Density Functional Theory and density-based indexes,” 2015, pp 166–178.
[27]	Adamo C. and Jacquemin D., “The calculations of excited-state properties with Time-Dependent Density Functional Theory,” 2013, pp 845.
[28]	Wedig U., Dolg M., Stoll H., and Preuss H., in Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry, Ed. A. Veillard, Reidel, and Dordrecht, 1986, pp 79.
[29]	Schlegel H. B. and Frisch M. J., in Theoretical and Computational Models for Organic Chemistry, Ed. J. S. Formosinho, I. G. Csizmadia, and L. G. Arnaut, NATO-ASI Series C, Kluwer Academic, The Netherlands, 1991, Vol. 339, pp 5-33.
[30]	Yamaguchi Y., Frisch M. J., Gaw J., Schaefer III H. F., and Binkley J. S., “Analytic computation and basis set dependence of Intensities of Infrared Spectra,” J. Chem. Phys., 1986, Vol. 84, pp 2262-78.
[31]	Barone V., Bloino J., Biczysko M., and Santoro F., “Fully integrated approach to compute vibrationally resolved optical spectra: From small molecules to macrosystems,” J. Chem. Theory and Comput., 2009, Vol. 5, pp 540-54.

Cite This Article

Plain Text BibTeX RIS

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

Copy | Download

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

Copy | Download

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

Copy | Download

@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  -

Copy | Download

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

Download PDF

Sections

Plain Text BibTeX RIS

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

Copy | Download

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

Copy | Download

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

Copy | Download

@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  -

Copy | Download