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Quantum Chemical Computational Studies of Nitrogen Rich Energetic Organic Crystalline Salt: 2,4-Diamino-6-methyl-1,3,5-triazinium Trifluroacetate

https://doi.org/10.14233/ajchem.2020.22885
K. Ayisha Begam
Department of Physics, Saveetha Engineering College, Thandalam, Chennai-602105, India ; Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Thandalam, Chennai-602105, India
R. Bhavani
Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai-602105, India
V. Natarajan
Department of Physics, Rajalakshmi Institute of Technology, Kuthambakkam, Chennai-602124, India
B. Thirumalaiselvam
Department of Physics, Vel Tech Rangarajan Dr.Sagunthala R&D Institute of Science and Technology, Chennai-600062, India
T. Srinivasan
Department of Physics, Agurchand Manmull Jain College, Meenambakkam, Chennai-600114
M.K. Marchewka
Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-950 Wroclaw, 2, P.O. Box 937, Poland
N. Kanagathara
Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Thandalam, Chennai-602105, India

Asian Journal of Chemistry, Vol. 32 No. 10 (2020): Vol 32 Issue 10

Abstract

An organic crystalline salt 2,4-diamino-6-methyl-1,3,5-triazinium trifluroacetate (DMTFA) has been imposed for experimental and theoretical investigation. Gaussian 09 program has been used to compute the quantum chemical theoretical calculations. DFT/B3LYP-6-311++G(d,p) approach is adapted to optimize the structure. Structural and vibrational studies have been carried out by this approach followed by the correlation of experimental and theoretical results. Natural bonding orbital analysis, molecular electrostatic potential and frontier molecular orbital investigations substantiates the charge transfer besides the presence of strong inter and intra molecular interactions. Apart from the three dimensional Hirshfeld surface analysis and two dimensional fingerprint maps provides profund vision about the intermolecular interactions between the molecules.

Keywords

Triazinium trifluroacetate Crystal structure Hirshfeld analysis
Ayisha Begam, K., Bhavani, R., Natarajan, V., Thirumalaiselvam, B., Srinivasan, T., Marchewka, M., & Kanagathara, N. (2020). Quantum Chemical Computational Studies of Nitrogen Rich Energetic Organic Crystalline Salt: 2,4-Diamino-6-methyl-1,3,5-triazinium Trifluroacetate. Asian Journal of Chemistry, 32(10), 2660–2670. https://doi.org/10.14233/ajchem.2020.22885
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