Quantum Chemical Computational Studies of Nitrogen Rich Energetic Organic Crystalline Salt: 2,4-Diamino-6-methyl-1,3,5-triazinium Trifluroacetate-Reference-Cited by-同舟云学术

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

Published:2020 Issue:10 Volume:32 Page:2660-2670
ISSN:0975-427X
Container-title:Asian Journal of Chemistry
language:en
Short-container-title:Asian J. Chem.

Author:

Begam K. Ayisha¹,Kanagathara N.²,Bhavani R.³,Natarajan V.⁴,Thirumalaiselvam B.⁵,Srinivasan T.⁶,Marchewka M.K.⁷

Affiliation:

1. 1Department of Physics, Saveetha Engineering College, Thandalam, Chennai-602105, India 2Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Thandalam, Chennai-602105, India

2. Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Thandalam, Chennai-602105, India

3. Department of Physics, Rajalakshmi Engineering College, Thandalam, Chennai-602105, India

4. Department of Physics, Rajalakshmi Institute of Technology, Kuthambakkam, Chennai-602124, India

5. Department of Physics, Vel Tech Rangarajan Dr.Sagunthala R&D Institute of Science and Technology, Chennai-600062, India

6. Department of Physics, Agurchand Manmull Jain College, Meenambakkam, Chennai-600114

7. Institute of Low Temperature and Structure Research, Polish Academy of Sciences, 50-950 Wroclaw, 2, P.O. Box 937, Poland

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.

Publisher

Asian Journal of Chemistry

Subject

General Chemistry

Reference49 articles.

1. Cryptates: inclusion complexes of macropolycyclic receptor molecules

2. J.M. Lehn, Supramolecular Chemistry, VCH: Weinheim (1995).

3. Propeller-like Hydrogen-Bonded Banana−Melamine Complexes Inducing Helical Supramolecular Organizations

4. G.R. Desiraju, Perspectives in Supramolecular Chemistry; The Crystal as a Supramolecular Entity, Wiley: Chichester, vol. 2 (1996).

5. New Conjugated Triazine Based Molecular Materials for Application in Optoelectronic Devices: Design, Synthesis, and Properties

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