The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory using B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle, and dihedral angle are determined by DFT methods and are well agreed with the single crystal X-ray diffraction parameters. Theoretical vibrational, highest occupied molecular orbital - lowest unoccupied molecular orbital (HOMO-LUMO), natural bonding orbital (NBO), and electrostatic potential (ESP) analyses have also been performed. Based on the potential energy distribution (PED), the complete vibrational assignments, analysis, and correlation of the compound’s fundamental modes have been determined. Natural bonding orbital (NBO) analysis is used to evaluate the intramolecular charge transfer and hyper-conjugative interaction of the molecule. B3LYP/6-311++G (d, p) basis set determines the electronic properties such as HOMO–LUMO energies and is used to understand the kinetic stability and chemical reactivity of the studied compound. Molecular electrostatic potential (MEP) is used to investigate the electron density distribution and chemical reactive sites of 3M2VPP. The dipole moment, total polarizability, and the first-order hyperpolarizability calculations have been carried out for the studied molecule. Hirshfeld surface analysis has been done to study the intermolecular interactions in the studied complex.
Mechanical properties of some amino acid based derivatives plays a versatile role in the device fabrication due to its mechanical strength. One such acetyl derivative of glycine named N-acetylglycine has been taken in the present study for investigation. Hardness analysis has been carried out on the grown crystal with various loads and it was observed that Vicker’s hardness number (Hv) varied for different loads. The work hardening coefficient is calculated to be 1.628 which confirms that the grown crystal comes under moderately hard material category. Other mechanical parameters like minimum load indentation (W), materials constant (k1), load dependent constant (A1) and elastic stiffness constant (C11) have also been calculated. The thermal analysis has also been carried and it reveals that the complete weight loss of N-acetylglycine starts from 208.60 ºC and ends at 281.58 ºC. The corresponding DTA peak is observed at 217.97 ºC which is the melting point of the sample. As expected, there is no phase transition till the material melts and this enhances the temperature range for the utility of the crystal. Kinetic and thermodynamic parameters have been calculated. All the results obtained from hardness as well as thermal measurement confirm the material may be suitable for electro-optic device applications. Further, the 3D Hirshfeld surface analysis and 2D fingerprint maps gives deep insight into the intermolecular interactions between the compound.
The crystals of N-acetylglycine were obtained by the slow evaporation of an aqueous solution at room temperature. Single crystal X-ray diffraction analysis reveals that the crystal belongs to monoclinic system with centro symmetric space group P21/c with lattice parameters are a = 4.8410(10) Å, b = 11.512(2) Å, c = 9.810(2) Å, α = 90º, β = 97.02(3)º, γ = 90º and V = 542.61 (Å)3. Quantum chemical computations have been performed on the grown crystal with DFT-B3LYP/6-311++G(d,p) basis set. The theoretically obtained geometrical parameters and vibrational frequencies are in close agreement with experimental data. HOMO-LUMO energy gap and molecular electrostatic potential map has also been calculated. The static and dynamic polarizability and first hyperpolarizability both were calculated to comprehend the potential applications of N-acetylglycine in nonlinear optics. Hirshfeld surface analysis has been performed to study the inter and intra molecular interactions between the molecule. Thus in present study, the structure-property relationship of novel N-acetylglycine molecule is studied for future nonlinear optical applications through experimental and theoretical approach.
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