Single crystal X-ray diffraction, spectral characterization, evaluation of electronic and chemical reactivity of tert-butylammonium N-acetylglycinate monohydrate – A DFT study

Abstract The science of advanced materials needs true computational prediction of material behaviour before experimentation. It is well known that Tert-butylamine and N-acetylglycine organic chemicals have versatile applications in the field of drug research and pharmaceutical industry. In the present study, the new crystalline organic complex - tert-butylammonium N-acetylglycinate monohydrate (TBANAG) has been grown and it's structural, spectral and other properties are studied by both experimental and theoretical approach. The tert-butylammonium N-acetylglycinate monohydrate (TBANAG) crystallizes in centro symmetric space group P-1 with lattice parameters a = 6.2096(7)A, b = 9.8831(11)A, c = 10.1408(12)A and interfacial angles α = 76.514(10)o; β = 87.013(9)o; γ = 75.484(10)o. The detailed vibrational and electronic properties have been studied with the help of Gaussian 09 program by using B3LYP/6-311++G(d,p) basis set. The obtained vibrational wave numbers and optimized geometric parameters were seen to be in good agreement with the experimental data. From the frontier molecular orbital analysis, the chemical reaction of the grown compound is studied. Natural bonding orbital studies reveal the bonding pattern of electron pairs in the molecule. It also let out the charge transfer and various hyper conjugative intermolecular hydrogen bonding interactions in the molecular system. The intermolecular interactions such as O-H⋯O, N-H⋯N and N-H⋯O has significant impact on crystal packing of the molecule. Molecular electrostatic potential inculcate the knowledge of charge distribution in the molecule. Thus the present study aimed to analyse the molecular as well as electronic properties of the obtained compound in detail.