-
Research Article
Computational Elucidation of Novel Synthetic Scheme for Dasatinib
Issue:
Volume 13, Issue 1, June 2025
Pages:
1-12
Received:
27 January 2025
Accepted:
11 February 2025
Published:
26 February 2025
Abstract: The Novel route of investigation for the application of Quantum chemistry to clarify the new synthetic route for Dasatinib from (E)-Ethyl-3-ethoxy acrylate by using various reagents. The Overall Reaction carried out in Eight Steps. Which are less than earlier reported synthetic schemes. The Energy of every reactant, Intermediate and products were calculated by using DFT (Density Functional Theory). The energies diagram obtained shown the new proposed scheme could follow the easy path to obtain the product, moreover, the energy barrier required to overcome the transition state is low indicating, very less activation energy is required for every reactant to take part in chemical reaction. The energy diagram that was obtained shows that the new plan that was suggested could follow an easy path to obtaining Product.
Abstract: The Novel route of investigation for the application of Quantum chemistry to clarify the new synthetic route for Dasatinib from (E)-Ethyl-3-ethoxy acrylate by using various reagents. The Overall Reaction carried out in Eight Steps. Which are less than earlier reported synthetic schemes. The Energy of every reactant, Intermediate and products were c...
Show More
-
Research Article
Highlighting of Properties of Thermochromy and Photochromy in Salicylideneamines
Issue:
Volume 13, Issue 1, June 2025
Pages:
13-24
Received:
12 February 2025
Accepted:
24 February 2025
Published:
7 March 2025
DOI:
10.11648/j.ijctc.20251301.12
Downloads:
Views:
Abstract: This research aimed to understand the effects induced by PP, PQ and QQ complexes on the geometry, thermodynamic stability and vibration frequencies of salicylideneamines. It planned to determine the interactions within them. It envisaged identifying the impact of the solvent during the creation of these dimers by analyzing variations in electronic energies and associated dipole moments. To do this, the study utilized exploited DFT combined with sets of basis functions such as those of Pople and the HF method to optimize the geometries of P or Q monomers and PP, PQ or QQ dimers. The results obtained were employed for the calculations of NBO and QTAIM in the case of isopropyl amine N-(2,3-dihydroxybenzylidene) structures. For the last objective, SPSS Statistics v27 software was used to compare variations in energies or electronic moments during transitions from monomers to dimers. This methodological approach made it possible to prove that the electronic transitions σ → σ* and π → π* improve the equilibrium of the P and Q monomers. Their “dimeric” associations are steadied by those of the Lp → σ* and Lp → π* type with the heteroatoms of the PP, PQ and QQ complexes. These phenomena are obtained thanks to the hydrogen bonds established between the latter and the hydrogen favourable to these interactions. The observed “thermochromic” and photochromic trends can be explained by the stability of the PQ. The presence of the thermodynamically disadvantaged Q tautomer is also justified. The nature and polarity of the solvents don’t significantly influence these latter results.
Abstract: This research aimed to understand the effects induced by PP, PQ and QQ complexes on the geometry, thermodynamic stability and vibration frequencies of salicylideneamines. It planned to determine the interactions within them. It envisaged identifying the impact of the solvent during the creation of these dimers by analyzing variations in electronic ...
Show More
-
Research Article
DFT Study on Potassium Benzene Disulfonamide and Potassium Phthalimide Ionic Liquid Based Carbon Dioxide Absorption
Issue:
Volume 13, Issue 1, June 2025
Pages:
25-42
Received:
9 January 2025
Accepted:
19 March 2025
Published:
10 April 2025
Abstract: This groundbreaking research rigorously investigated the CO2 absorption potential of two potassium-based ionic liquids (ILs), namely potassium benzene disulfonamide [C6H4KNS2O4] and potassium phthalimide [C8H4KNO2]. Driven by the urgent need for effective carbon capture technologies to combat climate change stemming from fossil fuel combustion, this study employed sophisticated Density Functional Theory (DFT) calculations using the M062X/6-31+G(d,p) method. The computational approach encompassed comprehensive geometry optimization, in-depth molecular interaction analyses, precise binding energy assessments, insightful Natural Bond Orbital (NBO) analysis, and a thorough evaluation of solvent effects. The findings unequivocally demonstrate that both ILs exhibit tangible interactions with CO2, with binding energies ranging from -3.108 to -0.232 kcal/mol for C6H4KNS2O4 and -3.475 to -0.219 kcal/mol for C8H4KNO2. These energies strongly suggest the viability of these ILs for CO2 capture applications, potentially requiring minimal energy for regeneration. Crucially, the research established that potassium benzene disulfonamide [C6H4KNS2O4] displays superior CO2 capture efficacy compared to potassium phthalimide [C8H4KNO2]. This conclusion is robustly supported by compelling thermochemical and molecular interaction data. NBO analysis further elucidated that CO2 interaction induces alterations in the IL geometry and facilitates charge transfer between the interacting species. Moreover, studies on cation-anion interactions revealed a stronger association between C6H4KNS2O4 and the potassium cation (K+). Investigation of isolated anion interactions with CO2 echoed the preference for [C6H4NS2O4]. While solvent effects influenced thermochemical properties, they did not fundamentally alter the geometry of the anion-CO2 complexes. In conclusion, the computational evidence unequivocally indicates the formation of stable complexes between the investigated IL pairs and CO2 molecules. Most significantly, this study firmly establishes that C6H4KNS2O4 is a more promising candidate for efficient CO2 absorption, offering a pathway towards the development of advanced and effective CO2 capture technologies.
Abstract: This groundbreaking research rigorously investigated the CO2 absorption potential of two potassium-based ionic liquids (ILs), namely potassium benzene disulfonamide [C6H4KNS2O4] and potassium phthalimide [C8H4KNO2]. Driven by the urgent need for effective carbon capture technologies to combat climate change stemming from fossil fuel combustion, thi...
Show More
-
Methodology Article
Before You Click: Understanding the Potential Energy Surface of Water
Vaijayanthi Bhashyam*
Issue:
Volume 13, Issue 1, June 2025
Pages:
43-48
Received:
11 April 2025
Accepted:
23 April 2025
Published:
29 May 2025
DOI:
10.11648/j.ijctc.20251301.14
Downloads:
Views:
Abstract: Students and researchers pursuing molecular modeling or computational chemistry use readily available software such as Schrodinger, Gaussian, Arguslab, Hyperchem etc. to facilitate the visualization of molecules and calculation of their energy. A variety of computational tools form the basis of working of such software. The first step in using most of these software programs is to optimize the geometry of the input molecule. During such optimization procedure, the software searches for parameters of geometry such as bond length, bond angle and dihedral angle which results in the molecule’s minimum energy and hence the most stable geometry. While it is pertinent for the student to be able to choose the right computational tool to obtain reliable results, the visualization of potential energy diagram of the molecule is equally important. It may be appropriately said that the core of all the computational tools is rooted in a deep understanding of potential energy diagrams or potential energy surfaces (PESs). Potential energy surfaces are multidimensional graphs of potential energy against the various independent variables of geometrical parameters. They can span from three-dimensional representations (with two dimensions for the independent variables and one for energy) to more complex, higher-dimensional forms. A PES is often compared to a landscape, with hills, valleys, and ridges corresponding to high and low energy configurations. It is a challenge for undergraduate students to understand the PESs of polyatomic molecules as they have always dealt with potential energy diagrams that are of two dimensions only. This article discusses a simplified approach to grasp the concept of PES for polyatomic molecules, using water—the simplest polyatomic molecule—as an example. A three-dimensional PES graph is created in MS Excel using values calculated from the free molecular modeling software, ArgusLab. Additionally, the process of reducing the 3D plot to a 2D plot through slicing is also explained.
Abstract: Students and researchers pursuing molecular modeling or computational chemistry use readily available software such as Schrodinger, Gaussian, Arguslab, Hyperchem etc. to facilitate the visualization of molecules and calculation of their energy. A variety of computational tools form the basis of working of such software. The first step in using most...
Show More
