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Theoretical Studies of Molecular Structure and Vibrational Spectra of Melaminium Salt: 2,4,6-Triamino-1,3,5-triazin-1,3-ium Tartrate Monohydrate

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Abstract

The optimized geometric parameters and vibrational frequencies of melaminium salt: 2,4,6-triamino-1,3,5-triazin-1,3-ium tartrate monohydrate in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) and 6-31++G(d,p) basis sets. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of N–H. . .O and O–H. . .O types. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. The percentage weightage of internal coordinates contribution to the frequencies are given.

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Authors and Affiliations

  1. Fen Edebiyat Fakültesi Fizik Bölümü, Sakarya Üniversitesi, Esentepe Kampüsü, Adapazarı, 54187, Turkey

    Aslı Pekparlak, Davut Avcı & Yusuf Atalay

  2. Fen Edebiyat Fakültesi Fizik Bölümü, Marmara Üniversitesi, Göztepe Kampüsü, Istanbul, 34722, Turkey

    Kadir Esmer

Authors
  1. Aslı Pekparlak
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  2. Davut Avcı
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  3. Yusuf Atalay
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  4. Kadir Esmer
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Correspondence to Davut Avcı.

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Pekparlak, A., Avcı, D., Atalay, Y. et al. Theoretical Studies of Molecular Structure and Vibrational Spectra of Melaminium Salt: 2,4,6-Triamino-1,3,5-triazin-1,3-ium Tartrate Monohydrate. Arab J Sci Eng 37, 171–181 (2012). https://doi.org/10.1007/s13369-011-0151-8

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  • DOI: https://doi.org/10.1007/s13369-011-0151-8

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