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- Title
Structural, optical, dielectric, conductivity and solid-state behaviour of 2-methylpropan-2-ammonium 2,4,6-trinitrophenolate (TBAP) single crystal.
- Authors
Suguna, S.; Nagaraja, K. S.; Karnan, C.
- Abstract
t-butyl ammonium picrate (TBAP) crystallized in a P-1 space group with two molecules per unit cell. The solid has hydrogen bonding (1.86 and 1.88 Å) in the b-axis between the phenolate oxygen and one of the –NH3+ hydrogen. In the unit cell, if one picrate ion is on the left and the cation is on the right along the b-axis. The other molecule is just below along the b-axis with cation on the left and picrate ion on the right disposition. Each phenolate ion forms H-bonding with two different t-butyl ammonium ions. Thus the two cations and two anions are held together by H-bonding. The IR spectrum had characteristic bands due to ν(C−O) phenolic, ν(NO2), ν(NH3+) and ν(C–H) peaks. The 1H NMR spectrum showed a broad peak at 7.7 ppm due to NH3+ protons along with the characteristic aromatic and –CH3 protons. The 13C NMR showed peaks due to tertiary (51.15 ppm), aromatic (124–160 ppm) and methyl carbons (27.15 ppm). The peaks at 235 and 380 nm are due to π → π* and n → π* observed from the UV–Visible spectrum and having a band gap of 2.82 eV. The crystal melts at 476.5 K followed by decomposition. The dielectric constant and dielectric loss at 323 K were found to be maximum at lower frequencies. The values are lesser at 373 K and 423 K due to phase changes as shown by DTA. AC conductivity studies indicated that the conductance is maximum at 323 K and lesser at both 373 K and 423 K due to phase changes. The I–V studies showed a negative effect, that is the photocurrent is lower than the dark current due to Fermi energy gaps nearer to VB and CB. The polarizability was found to be 8.342 × 10–23 cm3 which indicated that the molecule can be used as an optoelectronic material.
- Publication
Journal of Materials Science: Materials in Electronics, 2024, Vol 35, Issue 17, p1
- ISSN
0957-4522
- Publication type
Article
- DOI
10.1007/s10854-024-12916-7