Theoretical and Experimental Study Using Hyperchem-8 and Gaussian Computer Program to Study the Stability, Binding Energies, and Electrical Characteristics of Triazole-Based Metal Complexes in the Gas Phase

Abstract:

The study involves treating various metal complexes in "gas phase" with the prepared ligands (2,6-bis (((1-octyl-1H-1,2,3-triazol-4-yl) methoxy) methyl) pyridine (L₁), 2,6-bis (((1-decyl-1H-1,2,3-triazol-4-yl) methoxy) methyl) pyridine (L₂) and 2,6-bis (((1-dodecyl-1H-1,2,3-triazol-4-yl) methoxy) methyl) pyridine (L₃). Two different types of programs, the Hyperchem-8 and Gaussian programs, were used to study the theory. The heat of formation (ΔH^of), binding energy (ΔEb), and dipole moment (µ) for free ligands and some metal complexes were calculated using semi-experimental and molecular mechanics in the Hyper-8 program using a variety of computational techniques including ZINDO/1, PM3, and AMBER methods at room temperature. The created complexes are discovered to be more stable than the free ligands. For proper location of the molecules, Hyperchem.-8 was used to determine the vibration frequencies for (FT-IR) and electronic transitions, as well as electrostatic potential, HOMO, and LUMO energy. The compatibility of the theoretical and experimental findings was highlighted. In order to calculate the geometry optimization, dipole moment (µ), total energy, electrostatic potential, LUMO, and HOMO, a Gaussian algorithm employing a semi-empirical (PM3) approach was utilized. "Vibration spectra of free ligands are calculated and noted that they agreed well with those values experimentally found" diagnosis with a higher level of capacity to effectively diagnose packages. Using a technique like ZINDO/S, the electronic transitions for the ligand were also computed.

• Periodical: Engineering Chemistry (Volume 13)
• Pages: 23-38
• DOI: https://doi.org/10.4028/p-9tPQ07
• Online since: February 2026
• Authors: Jihan Hameed Abdulameer, Adnan I. Mohammed, Mahasin F. Alias, Muntahaa Abdullah Reishaan
• Keywords: Binding Energy, Dipole Moment, Heat of Formation, HOMO, Ligand-Chelate Complexes, LUMO

References

[1] Ibraheem, I. H. et al. (2022) 'Synthesis, Spectral Identification, Antibacterial Evaluationand Theoretical Study of Co, Fe, Rh and Pd Complexes for 2-benzoylthiobenzimidazol', Baghdad Science Journal, 19(6), p.1326.

DOI: 10.21123/bsj.2022.6704

[2] LeMaitre, P. A. and Thompson, R. B. (2023) 'Gaussian basis functions for an orbital‐free‐related density functional theory of atoms', International Journal of Quantum Chemistry, p. e27111.

DOI: 10.1002/qua.27111

[3] Melander, M. M. et al. (2019) 'Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials', The Journal of chemical physics, 150(4), p.41706.

DOI: 10.26434/chemrxiv.6796181.v2

[4] Kumar, C. R. S. (2019) 'Approach of Density Functional Theory to Molecules Using Gaussian', International Journal of Pure and Applied Physics, 15(1), p.1–13.

[5] Ghulam, S. A., AL-Kaabi, M. A. and Rasool, W. S. (2022) 'Theoretical study of diallyl phthalate using density functional theory', in AIP Conference Proceedings. AIP Publishing LLC, p.30023.

DOI: 10.1063/5.0113305

[6] Abdulameera, J. H. and Alias, M. F. (2022) 'Synthesis and characterization of some metal complexes with 2, 6-bis (((1-octyl-1H-1, 2, 3-triazol-4-yl) methoxy) methyl) pyridine and the study of their biological activities'. Eurasian Chem. Commun.4 pp.1266-1284

[7] Abdulameer, J. H. and Alias, M. F. (2022) 'Synthesis, Characterization and Antimicrobial Activity of Cu(II), Pt(IV) and Au(III) Complexes with 2,6-bis(((1-decyl-1H-1,2,3- triazole-4-yl)methoxy)methyl)' pyridine. Chemical Methodologies, 6(3), pp.184-196.

[8] Abdulameer, J. H. and Alias, M. F. (2022) Heavy Metal Complexes of 1, 2, 3-Triazole derivative: Synthesis, Characterization, and Cytotoxicity Appraisal Against Breast Cancer Cell Lines (MDA-MB-231). Baghdad Science Journal, 19(6), pp.1410-1422.

DOI: 10.21123/bsj.2022.7178

[9] Alias, M., Ismael, S. and Abd Mousa, S. (2015) 'Synthesis, Characterization and Theoretical Study of Some Mixed-ligand Complexes of 2-Quinoline Carboxylic Acid and 4, 4⁄-dimethyl, 2, 2⁄-Bipyridyl with Some Transition Metal Ions', Al-Nahrain Journal of Science, 18(1), p.28–38.

DOI: 10.22401/jnus.18.1.04

[10] Abdullah, S. A. H. et al. (2017) 'Theoretical Study and Biological Activity of Co (II), Ni (II), Cu (II), Pd (II), Pt (IV) and Cd (II) Complexes with2-Thioxoimidazolidin-4-one Derivative', Al-Mustansiriyah Journal of Science, 28(2), p.64–72.

DOI: 10.23851/mjs.v28i2.501

[11] Al-Hasani, R. A. A., Abed, A. H. and Ibrahim, S. K. (2016) 'Synthesis, Characterization, Theoretical Studies and Bioactivity of Pd (II), Rh (III), Ru (III) and Pt (IV) Complexes with 1, 8-Naphthalimide Derivative', Iraqi Journal of Science, 57(4B), p.2575–2591.

[12] Al-Dulimia, A. A. A., Al-Hasani, R. A. M. and Yousif, E. A. (2016) 'Synthesis, characterization, theoretical studies and photostabilization of mefenamic acid derivative with some divalent metal ions', EUROPEAN CHEMICAL BULLETIN, 5(10), p.456–464.

[13] Fereidoonnezhad, M. et al. (2018) 'Cycloplatinated (II) complexes bearing an O, S-heterocyclic ligand: search for anticancer drugs', New Journal of Chemistry, 42(9), p.7177–7187.

DOI: 10.1039/c8nj01332b

[14] Fereidoonnezhad, M. et al. (2017) 'Cyclometalated platinum (II) complexes bearing bidentate O, O'-Di (alkyl) dithiophosphate ligands: photoluminescence and cytotoxic properties', Organometallics, 36(9), p.1707–1717.

DOI: 10.1021/acs.organomet.7b00054.s001

[15] Barwiolek, M. et al. (2022) 'Experimental and Theoretical Studies of the Optical Properties of the Schiff Bases and Their Materials Obtained from o-Phenylenediamine', Molecules, 27(21), p.7396.

DOI: 10.3390/molecules27217396

[16] Anbazhakan, K. et al. (2020) 'Theoretical assessment of antioxidant property of polyproponoid and its derivatives', Structural Chemistry, 31, p.1089–1094.

DOI: 10.1007/s11224-019-01475-x

[17] Najim, Z. A. (2021) 'Molecular Docking, Electronica, Structural Characterization of Xanthanolides Derivative A: PM3 Model and ADMET.', Egyptian Journal of Chemistry, 64(7), p.3457–3463.

DOI: 10.21608/ejchem.2021.63311.3364

[18] Da-yang, T. E. et al. (2023) 'Structures, binding and clustering energies of Cu2+ (MeOH) n= 1-8 clusters and temperature effects: A DFT study', Polyhedron, 234, p.116343.

[19] Panigrahi, P. et al. (2020) 'Improved adsorption and migration of divalent ions over C4N nanosheets: potential anode for divalent batteries', Surfaces and Interfaces, 21, p.100758.

DOI: 10.1016/j.surfin.2020.100758

[20] Deshpande, S. S. et al. (2021) 'Carbon Nitride Monolayers as Efficient Immobilizers toward Lithium Selenides: Potential Applications in Lithium–Selenium Batteries', ACS Applied Energy Materials, 4(4), p.3891–3904.

DOI: 10.1021/acsaem.1c00283

[21] Hussain, T. et al. (2020) 'Functionalized two-dimensional nanoporous graphene as efficient global anode materials for Li-, Na-, K-, Mg-, and Ca-ion batteries', The Journal of Physical Chemistry C, 124(18), p.9734–9745.

DOI: 10.1021/acs.jpcc.0c01216

[22] Ali, M. et al. (2020) 'Influence of organic acid concentration on wettability alteration of cap-rock: implications for CO2 trapping/storage', ACS applied materials & interfaces, 12(35), p.39850–39858.

DOI: 10.1021/acsami.0c10491