Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: a DFT computational study
Hasan Tanak1, Mariusz K Marchewka, Marek Drozd
1Department of Physics, Faculty of Arts and Sciences, Amasya University, 05100 Amasya, Turkey. hasantanak@gmail.com
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.
More Related Videos
05:05Quantification of Polybutylene Adipate Terephthalate-based Micro- and Nano-plastics from Soil Using Proton Nuclear Magnetic Resonance Spectroscopy
Published on: June 6, 2025
06:16MALDI-ToF MS Method for the Characterization of Synthetic Polymers with Varying Dispersity and End Groups
Published on: October 3, 2025
Related Concept Videos
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)
UV–Vis Spectroscopy: Woodward–Fieser Rules
Predicting Molecular Geometry
Mass Spectrometry: Aromatic Compound Fragmentation
Molecular Spectroscopy: Absorption and Emission
π Molecular Orbitals of 1,3-Butadiene
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
