Open AccessPyrazolylmethylenepyrimidinetrione: Synthesis, Characterization and DFT Analysis
Author(s) -
Shunmugam Iniyaval,
Ramar Sivaramakarthikeyan,
Krishnaraj Padmavathy,
Vadivel Saravanan,
Chennan Ramalingan
Publication year - 2019
Publication title -
international journal of engineering and advanced technology
Language(s) - English
Resource type - Journals
ISSN - 2249-8958
DOI - 10.35940/ijeat.a1162.1291s419
Subject(s) - molecule , characterization (materials science) , computational chemistry , barbituric acid , mulliken population analysis , chemistry , materials science , density functional theory , combinatorial chemistry , nanotechnology , organic chemistry
A barbituric acid tailored pyrazole chemical entity 1f was synthesized and characterized utilizing analytical and various spectroscopic techniques. Further the molecular properties of the molecule such as optimized structure, FMO analysis, electrostatic potential, Mulliken charges, and NLO characteristics were determined by subjecting 1f in to DFT calculations employing B3LYP method. The outcome imply that the target could be served in one direction as biologically important molecule/intermediate and the other direction as NLO material / an intermediate to construct better NLO materials.