Fig 1.
The arrangement of methyl 4-hydroxybenzoate molecules depicted by a wire-stick model.
Three independent molecules are shown in black (1), blue (2), and green (3). a) 1D molecular zig-zag chains formed through O-H⋯O hydrogen bonding viewed around the b axis. Chain 1 is formed by alternating molecules 1 and 2, while chain 2 is composed of only molecule 3; b) 1D chains are running parallel to the [101] direction and are connected to each other via C-H⋯O H-bonding. The H-bonding distances are shown on the respective bonds; c) Supramolecular feature of the crystal structure is realized by …AB… stacking of the layers along the [102] direction.
Table 1.
The crystallographic data and refinement details.
Fig 2.
The Hirshfeld surface of the compound mapped with dnorm.
Fig 3.
Atom-atom interactions and their contribution to the Hirshfeld surface.
Fig 4.
Optimized structure with atomic numbering obtained by the (a) HF and (b) DFT methods.
Table 2.
The optimized molecular geometrical parameters of methyl 4-hydroxybenzoate.
Table 3.
Mulliken atomic charges for optimized geometry of methyl 4-hydroxybenzoate.
Fig 5.
Calculated 3D of HOMOs-LUMOs plots and their energies (eV) of the compound by HF and DFT/B3LYP with 6-311G(d,p).
Table 4.
Quantum chemical parameters for methyl 4-hydroxybenzoate calculated at the HF and DFT levels.
Fig 6.
Comparative representations of FT-IR spectra for methyl 4-hydroxybenzoate.
Fig 7.
Correlation between observed and calculated IR vibrational frequencies of methyl 4-hydroxybenzoate.
Table 5.
Observed and calculated IR wavenumbers for methyl 4-hydroxybenzoate.