“Synthesis, Spectral Characterisation, Theoretical Investigations and Nonlinear Optical Properties of Ethyl 4‐(3‐(1, 3‐dimethyl‐1H‐pyrazole‐5‐carboxamido)phenyl)‐1,2,3,4‐tetrahydro‐6‐methyl‐2‐oxopyrimidine‐5‐carboxylate”

Abstract

Newly synthesized nonlinear optical material is ethyl4‐(3‐(1,3‐dimethyl‐1H‐pyrazole‐5‐carboxamido)phenyl)‐1,2,3,4‐tetrahydro‐6‐methyl‐2‐oxopyrimidine‐5‐carboxylate (DMPC). It has been characterized experimentally by FT‐IR, FT‐Raman, 1H and 13C‐NMR spectrum and theoretically by DFT method using B3LYP/6‐31G(d,p) level of theory. A detailed interpretation of the vibrational spectrum was comparable with theoretical wavenumber using single scaling factor. The intra‐molecular charge transfers occurring in the molecule have been analyzed by donor‐acceptor interaction from natural bonding orbital analysis. The nonlinear optical activity of the compounds has been calculated, and found that the molecule is a good candidate of nonlinear material. The optical response and conduction nature of the title molecule have band gap of frontier edges were calculated by TD‐DFT calculation and these results studied with UV‐Visible spectrum. Especially the π‐π* bonding interactions were interested to study conjugative property of the molecule. Moreover, molecular electrostatic potential surface of DMPC are useful in investigating the stability and reactivity of the molecule

Synthesis and characterization of ethyl‐6‐methyl‐2‐oxo‐4‐(3‐(2,4,5‐trifluorobenzamido)phenyl)‐1,2,3,4‐tetrahydropyrimidine‐5‐carboxylate. A DFT approach

“…As described in the literature, the compounds 1,2,3,4‐tetrahydro‐6‐methyl‐4‐(3‐nitrophenyl)‐2‐oxapyrimidine‐5 carboxylate (Compound ‐ I) and 1,2,3,4‐tahydro‐6‐methyl‐4‐aminophenyl‐2‐oxapyrimidine‐5 carboxylate (Compound ‐ II) were synthesized and reduced, respectively. [ 29‐31 ] An equal volume of DMF was used to dissolve 0.01 mmol of compound II and get the temperature down to zero degrees Celsius (Celsius). HATU (0.076 mmol), N,N‐Diisopropylethylamine (DIEA) (0.11 mmol), and 2,4,5‐trifluorobenzoic acid (0.01 mmol) were gently and continuously added to this solution at 0 °C while stirring.…”

Anisotropic Nonlinear Optical and Optical Limiting Studies of an Ethylenediamminium Picrate Crystal with Femtosecond Excitation

“…In recent years, theoretical estimation of NLO properties of complex organic molecules to establish the influence of individual moieties with aid of DFT calculation are under recent attraction. Various molecular structural parameters, molecular electrostatic potential map, charge transfer interaction and NLO property of various molecules were analysed by DFT method and using Natural bond orbital analysis . Notable report includes the establishment of role of halogen substituents in tuning the NLO properties of cycloparaphenylenes (CPP) and theoretical estimation shows high NLO values was obtained when one half of each CPP was substituted in halo CPP .…”

“…It was reported that by a small structural change from CH to N atom in QY 54 core led to emissive analogue QY 54 A with enhanced ICT for better NLO properties . The intra‐molecular charge transfers from natural bonding orbital analysis of newly synthesized NLO material ethyl4‐(3‐(1,3‐dimethyl‐1H‐pyrazole‐5‐carboxamido) phenyl)‐ 1,2,3,4‐tetrahydro‐6‐methyl‐ 2‐oxopyrimidine‐5‐carboxylate was made using TD‐DFT calculations . Thus combined theoretical and experimental approach can shed more light upon the possible utilization of EDAPA crystals as optical limiters against the highly challenging femtosecond near‐IR pulse lasers.…”

“…Various molecular structural parameters, molecular electrostatic potential map, charge transfer interaction and NLO property of various molecules were analysed by DFT method and using Natural bond orbital analysis. [19][20][21][22][23][24][25] Notable report includes the establishment of role of halogen substituents in tuning the NLO properties of cycloparaphenylenes (CPP) and theoretical estimation shows high NLO values was obtained when one half of each CPP was substituted in halo CPP. [19] The solventinduced effects on the NLO of new pyrrole-pyrazoline derivatives were studied using self-consistent reaction field method in which increase in nonlinear absorption coefficient with solvent polarity was explained.…”

Twisted intramolecular motion arrested in aggregated state emission and the nonlinear optical properties of pyrene pyrazoline derivatives

“…[20,21] Nonlinear optical properties have been investigated using Z-scan techniques. [22] Organic donor-acceptor molecules have had a great response due to their third-order nonlinear optical properties (TONLO) [23,24] and there is a demand for rapid technological advancement in optical applications such as optical limiting [25] and optical switching. [26] Optical limiting devices are used to protect the human eye and skin from UV rays and high power laser sources.…”