Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree–Fock calculations

Atalay, Yusuf; Avcı, Davut; Başoğlu, Adi̇l; Okur, İbrahim

doi:10.1016/j.theochem.2004.09.044

Cited by 41 publications

(16 citation statements)

References 14 publications

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“…The NH 2 asymmetric band was observed at 3,398 cm −1 [1]; our calculated values were 3,542 and 3,543 cm −1 (for the HF levels), and 3,533 and 3,556 cm −1 (for the B3LYP levels). In our previous studies, the NH 2 asymmetric/symmetric stretching modes of the melamine derivatives were obtained at ∼3,600-3,300 cm −1 [29][30][31]. In this study, these modes are found to be at ∼3,500-3,300 cm −1 .…”

Section: Vibrational Mode Assignmentssupporting

confidence: 59%

“…The solid state complexation of melamine with different organic and inorganic (mineral) acids is interesting in terms of the hydrogen-bond system formed; the system most frequently consists of weak hydrogen-bonds of type N−H · · · O and O−H · · · O [22,23,[26][27][28][29][30][31]. This phenomenon is a feature of self-organization processes, widely reported in the literature.…”

Section: Geometric Structurementioning

confidence: 98%

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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: Vibrational Mode Assignmentssupporting

confidence: 59%

Section: Geometric Structurementioning

confidence: 98%

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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“…When the X-ray structure of the title compound is compared with B3LYP/6-311G(d, p) optimized counterpart (see For the optimized geometric parameters, various methods including HF method estimates some bond lengths well to some extent. [52][53][54] We noted that the experimental results belong to solid phase and theoretical calculations belong to gaseous phase. In the solid state, the existence of the crystal field along with the intermolecular interactions have connected the molecules together, which result in the differences of bond parameters between the calculated and experimental values.…”

Section: Resultsmentioning

confidence: 96%

Experimental and ab initio Computational Studies on Dimethyl-(4-{4-{3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine

Yüksektepe¹,

Saraçoğlu²,

Çalışkan³

et al. 2010

Bulletin of the Korean Chemical Society

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A new hydrazone derivative compound has been synthesized and characterized by IR, 1 H-NMR, 13 C-NMR and UV-vis. spectroscopy techniques, elemental analysis and single-crystal X-ray diffraction (XRD). The new compound crystallizes in monoclinic space group C2/c. In addition to the crystal structure from X-ray experiment, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d, p), B3LYP/6-311G(d, p) and B3LYP/6-31G(d, p) methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. To determine conformational flexibility, molecular energy profile of (1) was obtained by semi-empirical (AM1) calculation with respect to a selected degree of torsional freedom, which was varied from -180 o to +180 o in steps of 10 o . Molecular electrostatic potential of the compound was also performed by the theoretical method.

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“…We note that the experimental results were obtained in the solid phase and the theoretical calculations were obtained in the gaseous phase. For the optimized geometric parameters, the HF method is known to estimate some bond lengths well [33][34][35][36][37]. From our calculations, the B3LYP method gives good bond length correlations compared with the other methods ( Table 1).…”

Section: Geometrical Structurementioning

confidence: 77%

DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione

et al. 2011

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The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1 H and 13 C chemical shift values and several thermodynamic parameters of 4-allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione in the ground state were calculated using density functional methods (BLYP and B3LYP) with the 6-31G(d) basis set. The results of the optimized molecular structure are given and compared with experimentally obtained X-ray diffraction. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. Vibrational mode assignments of the title compound were carried out using a total energy distribution calculation. The calculated 1 H and 13 C chemical shift values are compared with the experimental values. The molecular frontier orbital energies of the title compound were calculated using the BLYP and B3LYP/6-31G(d) levels. The obtained data for the title compound provided its molecular structure, while the IR and NMR analyses provide a basis for the future design of efficient materials containing a 1,2,4-triazole core.

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Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree–Fock calculations

Cited by 41 publications

References 14 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

Experimental and ab initio Computational Studies on Dimethyl-(4-{4-{3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenyl)-amine

DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione

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