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Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: A DFT computational study
- Source :
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 105:156-164
- Publication Year :
- 2013
- Publisher :
- Elsevier BV, 2013.
-
Abstract
- The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated analogue were recorded in the solid phase. The molecular geometry and vibrational frequencies of Bis(melaminium) terephthalate dihydrate in the ground state have been calculated by using the density functional method (B3LYP) with 6-31++G(d,p) basis set. 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, N-H···N and O-H···O types, and those bonds are calculated with DFT method. In addition, molecular electrostatic potential, frontier molecular orbitals and natural bond orbital analysis of the title compound were investigated by theoretical calculations. The lack of the second harmonic generation (SHG) confirms the presence of macroscopic center of inversion.
- Subjects :
- Models, Molecular
Triazines
Hydrogen bond
Chemistry
Static Electricity
Phthalic Acids
Hydrogen Bonding
Atomic and Molecular Physics, and Optics
Analytical Chemistry
Molecular geometry
Computational chemistry
Spectroscopy, Fourier Transform Infrared
Quantum Theory
Thermodynamics
Molecule
Physical chemistry
Density functional theory
Molecular orbital
Ground state
Instrumentation
Spectroscopy
Basis set
Natural bond orbital
Subjects
Details
- ISSN :
- 13861425
- Volume :
- 105
- Database :
- OpenAIRE
- Journal :
- Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
- Accession number :
- edsair.doi.dedup.....43ad959f0abd0e1c93d2dda4b23fd605