Search

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.

A novel nitrogen rich energetic salt 2,4-diamino-6-methyl-1,3,5-triazinium levulinate dihydrate (DMTLDH) has been grown by slow evaporation method at room temperature. The grown synthesized salt crystallizes in the centrosymmetric space group P21/n of monoclinic system. The intermolecular hydrogen bond N–H···N, N–H···O, C–H···O, O–H···O type interactions stabilizes the structure and leads to three dimensional network. In addition to that the crystal structure also possesses C–O···Cg interactions. Also, quantum chemical computational studies using DFT-B3LYP/6-311++G(d,p) and PBEPBE/6-31G(d,p) basis set is used to analyze the structural parameters and vibrational frequencies of grown crystal. Frontier molecular orbital analysis describes the charge transfer within the molecule and also other electronics parameters were calculated. The natural bonding orbital analysis has also been performed to study the stability of the molecule. Further, the crystal packing behaviour of DMTLDH was studied quantitatively with the aid of Hirshfeld surface analysis.

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.

An organic crystalline salt 2,4-diamino-6-methyl-1,3,5-triazinium trifluroacetate (DMTFA) has been imposed for experimental and theoretical investigation. Gaussian 09 program has been used to compute the quantum chemical theoretical calculations. DFT/B3LYP-6-311++G(d,p) approach is adapted to optimize the structure. Structural and vibrational studies have been carried out by this approach followed by the correlation of experimental and theoretical results. Natural bonding orbital analysis, molecular electrostatic potential and frontier molecular orbital investigations substantiates the charge transfer besides the presence of strong inter and intra molecular interactions. Apart from the three dimensional Hirshfeld surface analysis and two dimensional fingerprint maps provides profund vision about the intermolecular interactions between the molecules.

The comprehensive elucidation of the crystal structure, vibrational and Hirshfeld surface analysis of new crystalline product anilinium malonate C6H5NH3 +. C3H3O4 – are presented in this communication. Single crystals of anilinium malonate have been grown by the method of slow evaporation at room temperature. Single crystal XRD study has been carried out to study the structural properties of the grown crystal and it reveals that the crystal crystallizes in the monoclinic system with centrosymmetric space group P2(1)/n. Room temperature powder infrared and Raman spectra of the aniline malonic acid molecular complex (1:1) were carried out. All the characteristic frequencies present in the crystal gives the notable vibrational effect. Hirshfeld surface analysis has been carried out to know the intercontact between the atoms in the structure of the grown crystal.