Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel

Sbirna, Liana-Simona; Moldovan, Clementina; Sbirna, Sebastian

Liana-Simona Sbirna, Clementina Moldovan, Sebastian Sbirna

Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel

Abstract:

The purpose of this paper is elucidating the stereochemistry of a complex obtained by coordinating to divalent nickel a naphthalene-1,4-dione based chemical compound, namely N-(3-mercapto-naphthalene-1,4-dione-2-yl)nicotinamide. As this particular transition metal ion may lead to different coordination geometries and also tacking into account the fact that the organic ligand contains six heteroatoms, it seem to be worth clarifying denticity of the ligand, the coordination geometry (including stereoisomerism) and, of course, what are the atoms involved into the coordination process. The study has been conducted by computational means, followed by quantum-chemical calculations and comparative interpretation of the UV-Vis spectra of both the ligand and the complex compound, in order to find out in which case the structural assessment is consistent with the electronic transitions exhibited whithin the spectra, i.e. which of the several theoretical coordination posibilities is the actual one. This investigation leads to the conclusion that the organic compound acts as a bidentate ligand and, moreover, the complex compound has a square-planar coordination geometry, the two heteroatoms through which the coordination is realized being the sulfur atom and the nitrogen atom directly bonded to the naphthalene-1,4-dione heterocycle. This is an important achievement, as the properties of the complex compound - including its biologic activity - are obviously related to the coordination manner.

Keywords:
naphthalene-1;4-dione based ligand; nickel complex; quanto-mechanical study

Issue: 2024, Volume 75, Issue 1

Pages: 1-11

Publication date: 2024/2/1

https://doi.org/10.37358/RC.24.1.8579

Download Pdf Article

This article is published under the Creative Commons Attribution 4.0 International License

Citation Styles

Cite this article as:
SBIRNA, L., MOLDOVAN, C., SBIRNA, S., Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel, Rev. Chim., 75(1), 2024, 1-11.

Vancouver
Sbirna L, Moldovan C, Sbirna S. Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel. Rev. Chim.[internet]. 2024 Jan;75(1):1-11. Available from: https://doi.org/10.37358/RC.24.1.8579

APA 6th edition
Sbirna, L., Moldovan, C. & Sbirna, S. (2024). Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel. Revista de Chimie, 75(1), 1-11. https://doi.org/10.37358/RC.24.1.8579

Harvard
Sbirna, L., Moldovan, C., Sbirna, S. (2024). 'Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel', Revista de Chimie, 75(1), pp. 1-11. https://doi.org/10.37358/RC.24.1.8579

IEEE
L. Sbirna, C. Moldovan, S. Sbirna, "Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel". Revista de Chimie, vol. 75, no. 1, pp. 1-11, 2024. [online]. https://doi.org/10.37358/RC.24.1.8579

Text
Liana-Simona Sbirna, Clementina Moldovan, Sebastian Sbirna,
Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel,
Revista de Chimie,
Volume 75, Issue 1,
2024,
Pages 1-11,
ISSN 2668-8212,
https://doi.org/10.37358/RC.24.1.8579.
(https://revistadechimie.ro/Articles.asp?ID=8579)
Keywords: naphthalene-1;4-dione based ligand; nickel complex; quanto-mechanical study

RIS
TY - JOUR
T1 - Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel
A1 - Sbirna, Liana-Simona
A2 - Moldovan, Clementina
A3 - Sbirna, Sebastian
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2024
VL - 75
IS - 1
SP - 1
EP - 11
UR - https://doi.org/10.37358/RC.24.1.8579
KW - naphthalene-1
KW - 4-dione based ligand
KW - nickel complex
KW - quanto-mechanical study
ER -

BibTex
@article{RevCh2024P1,
author = {Sbirna Liana-Simona and Moldovan Clementina and Sbirna Sebastian},
title = {Computational Structural Assessment on the Stereochemistry of the Transition Metal Complex Formed by a Naphthalene-1,4-dione Based Ligand with Divalent Nickel},
journal = {Revista de Chimie},
volume = {75},
number = {1},
pages = {1-11},
year = {2024},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.24.1.8579},
url = {https://revistadechimie.ro/Articles.asp?ID=8579}
}

Download article Citations:

PUBLISHING SECTION

Author Guidelines

* Paper Drafting

* Paper Template

* Ethical Statement

* Paper Submission

Ghidul Autorului (ro)

Open Access & Archiving Policy

Search Authors

LATEST NEWS
	NUMAR OMAGIAL PETRU PONI.. detalii
	Revista de Chimie - 70 de ani de aparitie neintrerupta.. detalii
	English-Romanian Dictionary for Mechanical Engineering (download pdf)