Crystal structure, vibrational spectra and nonlinear optical properties of new melaminium salt: 2,4,6-triamino-1,3,5-triazin-1,3-ium tartrate monohydrate

Marchewka, M.K.; Baran, J.; Pietraszko, A.; Haznar, A.; Debrus, S.; Ratajczak, H.

doi:10.1016/s1293-2558(03)00029-3

Cited by 65 publications

(25 citation statements)

References 26 publications

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“…The experimental structure of the title crystal in Fig. 1a suggests that there are four hydrogen-bonds between melaminium and tartaric acid [1]. However, in this study we have calculated that there are five hydrogen-bonds between melaminium and tartaric acid, as can be seen in Table 2.…”

Section: Geometric Structurementioning

confidence: 54%

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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

et al. 2011

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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.Keywords Melaminium salt · 2,4,6-Triamino-1,3,5-triazin-1,3-ium tartrate monohydrate · Hydrogen bond · DFT · HF · IR spectra IntroductionMelaminium and its complexes are important as potential materials for non-linear optics because of their non-centrosymmetric structures [1]. Some new non-linear optical crystals with non-centrosymmetric structures based on hydrogen-bond interactions have recently been discovered [2][3][4][5]. It is worth mentioning [CH 3 NH 3 ] 5 Bi 2 Br 11 , which additionally exhibits ferroelectric properties [6]. Several studies have demonstrated the usefulness of melamine and its organic and inorganic complexes or salts in crystal engineering [7][8][9][10][11][12]; they are useful because their components contain complementary arrays of hydrogen-bonding sites.

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Section: Geometric Structurementioning

confidence: 54%

“…In previous work, a melaminium salt, 2,4,6-triamino-1,3,5-triazin-1,3-ium tartrate monohydrate was synthesized and characterized by infrared (IR) spectroscopy, X-ray diffraction, and elemental analysis [1]. To the best of our knowledge, theoretical calculations of the vibrational frequencies of the title crystal have not yet been investigated.…”

mentioning

confidence: 99%

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

et al. 2011

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“…11 Crystals of melaminium salts exhibit interesting properties. Second harmonic generation was observed recently in the case of tetrakis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(selenate) trihydrate 45 and 2,4,6-triamino-1,3,5-triazin-1,3-ium tartrate monohydrate, 44 while low temperature phase transitions were registered for melaminium diperchlorate hydrate 46 and melaminium butyrate. 12 Generally, the solid-state complexation of melamine with different organic and inorganic (mineral) acids has an interesting aspect concerning the hydrogen bond system formed.…”

Section: Introductionmentioning

confidence: 86%

“…12,15,18,19,21,22,28,38,40,42,43 On the other hand, in some salts the melamine molecule is doubly protonated. 13,14,20,44 It is worthwhile to mention here the structure of 3-amino-1,2,4-triazine published by Perpétuo and Janczak. 41 In the context of literature data it seemed to be worthwhile to give the vibrational characterisation of crystalline melaminium acetate acetic acid solvate monohydrate in order to expand the understanding of the physical organic chemistry of the solid state containing multiple hydrogenbonding systems.…”

Section: Introductionmentioning

confidence: 99%

2,4,6-Triamino-1,3,5-triazin-1-ium Acetate Acetic Acid Solvate Monohydrate. Infrared and Raman Spectra

2004

Bulletin of the Korean Chemical Society

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The crystals of the new melaminium salt, i.e. melaminium acetate acetic acid solvate monohydrate, C 3 H 7 N 6 + ·CH 3 COO − ·CH 3 COOH·H 2 O, were obtained by the slow evaporation of an aqueous solution at room temperature. Powder infrared and Raman spectra were measured and interpreted. The vibrational spectra in the region of internal vibrations of ions corroborate structural data recently published by Perpétuo and Janczak.1 Some spectral features of this new crystal are referred to corresponding one for melamine crystal as well as other melamine complexes in crystalline form. Hydrogen-bonded network present in the crystal gives notable vibrational effect.

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“…This becomes particularly important when the said property such as SHG arises only because of the crystal packing. The systems chosen in the present study are proton transfer complexes with known SHG activities of 1⋅2 (MELT) 30 and 66 (LASP) 31 times of KDP, respectively. Previous studies on NLO systems from this laboratory has shown that the non-centric crystal field can enhance the molecular dipole moment significantly.…”

Section: Introductionmentioning

confidence: 99%

Charge density analysis of two proton transfer complexes: Understanding hydrogen bonding and determination of in-crystal dipole moments

et al. 2008

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An experimental charge density study has been carried out on proton-transfer complexes exhibiting nonlinear optical (NLO) properties-melaminium tartrate monohydrate and L-asparaginium picrate employing high-resolution X-ray diffraction at 100 K. Both the complexes crystallize in non-centric space group P2 1 and the structures exhibit interesting patterns of N-H…O and O-H…O hydrogen bonding. Experimental determination of the dipole moment (μ) for the asymmetric unit reveals that for both the crystals, there is a large cooperative enhancement in the crystalline μ arising essentially due to hydrogen bond mediated charge transfer between the melaminium ion and the L-tartrate in one case, between the Lasparaginium ion and the picrate in the other complex. We have additionally performed theoretical calculations at the density functional theory (DFT) level to understand the origin of enhancement of the dipole moments in the two systems.

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Crystal structure, vibrational spectra and nonlinear optical properties of new melaminium salt: 2,4,6-triamino-1,3,5-triazin-1,3-ium tartrate monohydrate

Cited by 65 publications

References 26 publications

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

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

2,4,6-Triamino-1,3,5-triazin-1-ium Acetate Acetic Acid Solvate Monohydrate. Infrared and Raman Spectra

Charge density analysis of two proton transfer complexes: Understanding hydrogen bonding and determination of in-crystal dipole moments

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