Polymorphism and design of noncentrosymmetric crystals of 4-hydroxybenzaldehyde-4-nitrophenylhydrazone and N′-(2-phenyl-1H-indole-3-aldehyde)-4-nitrophenylhydrazone

(E)-3-(6-Nitrobenzo[d][1,3]dioxol-5-yl)-2-phenylacrylic acid

“…1. The molecular dimensions of (I) are within normal ranges (Allen et al, 1987), and are similar to those found in 3-(4-nitrophenyl)-2-phenylacrylic acid (Kuleshova et al, 2003), -2-nitro-trans-cinnamic acid (Smith et al, 2006) and (E)-3-(1,3-benzodioxol-4-yl)-2-(4-fluorophenyl)acrylic acid (Hussain et al, 2006). The configuration about the C C double bond is E, and the two aromatic rings are inclined to one another by 67.96 (7) .…”

Synthesis, crystal structure, spectroscopic analysis and computational study of (Z)-1-(2,4-dinitrophenyl)-2-((E)-3-(4-methoxyphenyl)-1-(thiophen-2-yl) allylidene) hydrazine by DFT and AIM approach

“…The calculated first hyperpolarizability (β 0 ) of the title compound in vaccum is 8.36 x10 -30 esu, which is comparable with the reported values of related compounds [76].The β 0 value is about 10 times more than the β 0 magnitude of standard p-nitro aniline (β 0 = 0.83 × 10 -30 esu) and 66.38 times than that of standard NLO material urea(0.13 × 10 -30 esu). The β 0 value was found to increase slightly with polarity of solvent (Table 11).…”

Thermodynamic Predictions of Physical Properties – Prediction of Solid Solutions in Molecular Solutes Exhibiting Polymorphism

“…Their differences in energy are usually small. Within a series of polymorphs, some extensive structural analogies can be encountered [4][5], which account for these small differences in energies between crystal lattices.…”