Wilk, Magdalena; Jarzembska, Katarzyna N.; Janczak, Jan; Hoffmann, Jozef; Videnova-Adrabinska, Veneta published the artcile< Synthesis, crystal structure and computational studies of 4-nitrobenzylphosphonic acid>, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is synthesis crystal structure nitrobenzylphosphonic acid IR Raman spectra.
4-Nitrobenzylphosphonic acid (1a) has been synthesized and structurally characterized by vibrational spectroscopy (IR and Raman) and single-crystal X-ray diffraction. Addnl., Hirshfeld surface anal. and computational methods have been used to compare the intermol. interactions in the crystal structures of 1a and its carboxylic analog, 4-nitrobenzylcarboxylic acid (4-NBCA). The crystal structure anal. of 1a has revealed that the acid mols. are extended into helical chains along the b axis using one of the hydrogen bonds established between phosphonic groups. The second (P)O-H···O(P) hydrogen bond cross-links the inversion-related chains to form a thick monolayer with phosphonic groups arranged inwards and aromatic rings outwards. The nitro groups serve to link the neighboring monolayers by weak C-H···O(N) hydrogen bonds. Computations have confirmed the great contribution of electrostatic interactions for the crystal lattice stability. The cohesive energy, computed for the crystal structure of 1a exceeds 200 kJ mol-1 in magnitude and is nearly twice as large as that of 4-NBCA. The calculated cohesive energy values have been further related to the results of thermal analyses.
Journal of Molecular Structure published new progress about Cohesive energy. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Name: (9Z,12Z)-Methyl octadeca-9,12-dienoate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics