Archive:: International Journal of Computational and Theoretical Chemistry:: Science Publishing Group

Volume 13, Issue 1, June 2025

Research Article
Computational Elucidation of Novel Synthetic Scheme for Dasatinib

Prashant Kumdale^*, Arun Chavan, Sanjeev Reddy

Issue: Volume 13, Issue 1, June 2025

Pages: 1-12

Received: 27 January 2025

Accepted: 11 February 2025

Published: 26 February 2025

DOI: 10.11648/j.ijctc.20251301.11

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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

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Research Article
Highlighting of Properties of Thermochromy and Photochromy in Salicylideneamines

Boka Robert N’guessan, Akpa Eugène Essoh, Ganiyou Adenidji, El Hadji Sawaliho Bamba^*

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

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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

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Research Article
DFT Study on Potassium Benzene Disulfonamide and Potassium Phthalimide Ionic Liquid Based Carbon Dioxide Absorption

Berihun Tibebu^*, Abdudin Geremu, Endale Tsegaye

Issue: Volume 13, Issue 1, June 2025

Pages: 25-42

Received: 9 January 2025

Accepted: 19 March 2025

Published: 10 April 2025

DOI: 10.11648/j.ijctc.20251301.13

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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

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