Synthesis, growth, spectral and computational studies on aminomethylpyridinium trichloroacetate single crystal
Document Type
Article
Publication Date
10-1-2021
Abstract
The molecular compounds 2-amino-6-methylpyridine and trichloroacetic acid were synthesized in the ratio 1:1 and a single crystal aminomethylpyridinium trichloroacetate (AMPTA) was grown with the base compound 2-amino-6-methylpyridine (2AMP) as a donor and the acid compound trichloroacetic acid (TA) functions as an acceptor. The modes of vibration with the functional group was investigated from the analysis of FTIR spectroscopy. The existence of proton was prognosticated by H-1 NMR spectral analysis. The pi ->pi* transition shifted to wavelength 310 nm in UV-vis-NIR spectra confirms the emergence of the AMPTA crystal. The percentage of trans-mittance spectrum showed the suitability of the compound for non-linear optical applications. TG-DTA analysis was done to study the thermal stability and the melting point of AMPTA crystal was assessed through thermogravimetry (TG) and differential thermal analysis (DTA). The den-sity functional theoretical method (DFT) was carried out with the help of the B3LYP/3-21G(d,p) basis set, and the results were compared with the experimental values.
Keywords
Single crystal, FTIR and 1H NMR analysis, UV-vis-NIR analysis, HOMO-LUMO and NBO analysis
Divisions
nanocat
Funders
Tamil Nadu State Council for Higher Education [Grant No: 744/2017 A],Tamil Nadu State Council for Science and Technology, Chennai, Tamil Nadu, India [Grant No: TNSCST/STP/AR/PS/2014-15]
Publication Title
Chinese Journal of Physics
Volume
73
Publisher
Elsevier
Publisher Location
RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS