Article

L-Alanine methyl ester hydrochloride monohydrate

Bijvoet Center for Biomolecular Research, Crystal and Structural Chemistry, Faculty of Science, Utrecht University, Padualaan 8, 3584 CH Utrecht, The Netherlands.
Acta Crystallographica Section E Structure Reports Online (Impact Factor: 0.35). 03/2011; 67(Pt 3):o586. DOI: 10.1107/S160053681100420X
Source: PubMed

ABSTRACT

The enanti­opure title compound, C4H10NO2
+·Cl−·H2O, forms a two-dimensional network by inter­molecular hydrogen bonding parallel to (010). Non-merohedral twinning with a twofold rotation about the reciprocal c* axis as twin operation was taken into account during intensity integration and structure refinement. This twinning leads to alternative orientations of the stacked hydrogen-bonded layers.

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    ABSTRACT: In this paper, the vibrational wavenumbers of N-(2,4-dinitrophenyl)-l-alanine methyl ester (abbreviated as Dnp-ala-ome) were obtained from ab initio studies based on the density functional theory approach with B3LYP and M06-2X/6-31G(d,p) level of theories. The optimized geometry and structural features of the most potential nonlinear optical crystal Dnp-ala-ome and the vibrational spectral investigations have been thoroughly described with the FT-Raman and FT-IR spectra supported by the DFT computations. FT-IR (4000–400 cm–1) and FT-Raman spectra (3500–50 cm–1) in the solid phase and the UV–Vis spectra that dissolved in ethanol were recorded in the range of 200–800 nm. The Natural population analysis and natural bond orbital (NBO) analysis have also been carried out to analyze the effects of intramolecular charge transfer, intramolecular and hyperconjugative interactions on the geometries. The effects of frontier orbitals, HOMO and LUMO, transition of electron density transfer have also been discussed. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of Dnp-ala-ome were calculated. In addition, molecular electrostatic potential (MEP) was investigated using theoretical calculations. The chemical reactivity and thermodynamic properties (heat capacity, entropy and enthalpy) of at different temperature are calculated.
    Full-text · Article · May 2015 · Journal of Molecular Structure