Computational Study of the Reaction Mechanism for the Formation of 4,5-Diaminophthalonitrile from 4,5-Dibromo-1,2-Diaminobenzene and Copper Cyanide
Keywords:
Transition state, density functional theory, thermodynamic property, activation barrierAbstract
This study investigates the mechanism of the reaction between 4,5-dibromo-1,2-diaminobenzene and copper cyanide using Density Functional Theory (DFT) calculations. The kinetics and the thermodynamic properties of the reaction were analyzed, revealing two major steps with activated complexes AC1 and AC2. Scheme 3 accurately depicts the reaction pathway. A triangular Cu-C=N moiety was found in the calculated transition states (TS), AC1 and AC2. The thermodynamic parameters for the first step show ΔG = -606.8 kJ mol-1 , ΔH = -610.7 kJ mol-1 and ΔS = -0.0132 kJ mol-1K-1 while for the second step ΔG = -600.1 kJ mol-1, ΔH = -603.6 kJ mol-1, and ΔS = -0.0117 kJ mol-1K-1 were obtained. The activation energies (Ea and Ec) for steps 1 and 2 are 189.0 kJ mol-1 and 210.6 kJ mol-1, respectively. The positive values of 〖∆G〗^# and 〖∆H〗^#confirm the presence of energy barriers in both steps.These findings provide critical insights into the energetics and mechanism of the DDB reaction with copper cyanide, which is very crucial in understanding the strategy for the development of efficient synthetic procedures for the phthalonitrile.
Most read articles by the same author(s)
- Kayode Sanusi, Computational Study of the Reaction Mechanism for the Formation of 4,5-Diaminophthalonitrile from 4,5-Dibromo-1,2-Diaminobenzene and Copper Cyanide , Communication In Physical Sciences: Vol. 11 No. 4 (2024): VOLUME 11 ISSUE 4
- Kayode Sanusi, Computational Study of the Reaction Mechanism for the Formation of 4,5-Diaminophthalonitrile from 4,5-Dibromo-1,2-Diaminobenzene and Copper Cyanide , Communication In Physical Sciences: Vol. 11 No. 4 (2024): VOLUME 11 ISSUE 4
Similar Articles
- Charles German Ikimi, Ijeoma Cynthia Anyaoku, Maryann Nonye Nwafor, Biomarker Potentials of Postmortem Vitreous Biochemical Parameters For Resolving Disputed Causes of Death by Drowning Using Animal Models , Communication In Physical Sciences: Vol. 12 No. 2 (2025): VOLUME 12 ISSUE 2
- Olawale Babatunde Olatinsu, Mathew Osaretin Ogieva, Amidu Abiola Ige-Adeyeye, Investigation of Frequency-dependent Conductivity Signatures of Geological Materials from Ewekoro, Eastern Dahomey Basin , Communication In Physical Sciences: Vol. 12 No. 2 (2025): VOLUME 12 ISSUE 2
- J. C. Nnaji, Heavy Metal Contamination Indices for oil spilled Agricultural Soils in three Local Government Areas of River State, Nigeria , Communication In Physical Sciences: Vol. 4 No. 1 (2019): VOLUME 4 ISSUE 1
- Theophilus Obijuru Nelson, Emmanuel John Ekpenyong, Assessing the Efficiencies of Calibration Ratio Estimators for Estimating Mean Weight of Babies in the Presence of Gestational Age Under Stratified Random Sampling , Communication In Physical Sciences: Vol. 12 No. 1 (2024): VOLUME 12 ISSUE 1
- Nnaemeka Obiora Daniel, Estimation of aquifer properties using electrical resistivity data in parts of Nsukka L.G.A., Enugu State , Communication In Physical Sciences: Vol. 2 No. 1 (2017): VOLUME 2 ISSUE 1
- Iwuji, Anayo Charles, Okoroafor, Promise Izuchukwu, Owo Awa, Josephine Ezinne, Extended Goal Programming DASH Diet Plan for Stroke Patients , Communication In Physical Sciences: Vol. 11 No. 4 (2024): VOLUME 11 ISSUE 4
- Ola-Buraimo A. Olatunji, Musa Rukaya, Granulometric and Petrographic Assessment of the Textural, Minerological and Paleoenvironment of Deposition of Gulma Sandstone Member, Gwandu Formation, Sokoto Basin, Northwestern Nigeria , Communication In Physical Sciences: Vol. 11 No. 3 (2024): VOLUME 11 ISSUE 3
- Habu Tela Abba, Muhammad Sani Isa, Spatial Distribution of Naturally Occurring Radioactive Materials in Soil and the Consequent Population Effective Dose , Communication In Physical Sciences: Vol. 4 No. 2 (2019): VOLUME 4 ISSUE 2
- Ndidiamaka Justina Agbo, Pius Oziri Ukoha, Uchechukwu Susan Oruma, Oguejiofo Theophilus Ujam, Tania Groutso, Solomon Ejike Okereke, Crystal Structure, in Silico Studies and Anti-diabetic Potentials of 3-e-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)hyd -razinylidene]pentane-2,4-dione(hdpp)and its Cu(II) and Ni(II) complexes , Communication In Physical Sciences: Vol. 11 No. 4 (2024): VOLUME 11 ISSUE 4
- Gulumbe S. Usman, Umar Usman, Aremu Kazeem Olalekan, Odeyale, Abideen Babatunde , The Generalized Odd Generalized Exponential Gompertz Distribution with Applications , Communication In Physical Sciences: Vol. 10 No. 1 (2023): VOLUME 10 ISSUE 1
You may also start an advanced similarity search for this article.