RESUMEN
The structural and electronic properties of 2,3-dimethoxybenzaldehyde (2,3-DMB), 5-bromo-2,3-dimethoxybenzaldehyde (5-BRB), and 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) were extensively discussed with emphasis on linear and nonlinear optical responses. The intermolecular interactions were comparatively studied by Hirshfeld surfaces, quantum theory of atoms in molecules (QTAIM), and natural bond orbitals (NBOs), indicating that bromine substitution decreases the H···H and C···H contacts and increases H···Br and Br···Br closed-shell interactions on crystalline arrangements. The frontier molecular orbitals and molecular electrostatic potential map, carried out at the CAM-B3LYP/6-311++G(d,p) level of theory, showed that the kinetic stability occurs in the increasing order 6-BRB < 5-BRB < 2.3-DMB. The bromine atom has a beneficial effect on the nonlinear third-order susceptibility of 2,3-DMB, with theoretical predictions of 89.54 ×10-22 and 83.15 ×10-22 (m/V)2 for 6-BRB and 5-BRB, respectively. These findings were favorably compared with available theoretical and experimental data of other organic crystals that may be promising as NLO materials.
RESUMEN
The title compound, C9H3F5O2, crystallizes as O-Hâ¯O hydrogen-bonded carb-oxy-lic acid dimers that, together with C-Hâ¯F inter-actions and Oâ¯F [2.8065â (13) and 2.9628â (13)â Å] and Fâ¯F [2.6665â (11), 2.7049â (12) and 2.7314â (12)â Å] contacts, form a sheet-like structure. The sheets are stacked via short π-π inter-actions [centroid-centroid distance = 4.3198â (11)â Å]. An intra-molecular C-Hâ¯F inter-action is also observed.
RESUMEN
In this study, the experimental and theoretical vibrational frequencies of a newly synthesized 2,3,4,5,6-Pentafluoro-trans-cinnamic acid have been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted.