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

Pekparlak A., AVCI D., ATALAY Y., ESMER K.

ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING, cilt.37, sa.1, ss.171-181, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 37 Sayı: 1
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1007/s13369-011-0151-8
  • Dergi Adı: ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.171-181
  • Anahtar Kelimeler: Melaminium salt, 2,4,6-Triamino-1,3,5-triazin-1,3-ium tartrate monohydrate, Hydrogen bond, DFT, HF, IR spectra, DENSITY-FUNCTIONAL THEORY, NONLINEAR-OPTICAL PROPERTIES, HARTREE-FOCK, CRYSTAL-STRUCTURE, ORBITAL METHODS, BASIS-SETS, CONFIGURATION, ARCHITECTURE, DERIVATIVES, DIHYDRATE
  • Marmara Üniversitesi Adresli: Evet

Özet

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.