Effects of substituent and solvent on the structure and spectral properties of maleimide derivatives

Effects of the charge on the structural, electronic and reactivity properties of 43 substituted N–Phenylmaleimides. A DFT study

“…This data allowed to know the geometry of the molecule, which was further optimized with the B3LYP/6-311þG(d,p) method, in order to obtain the electronic (molecular orbitals) and energetic (ionization energies, electron affinities and reactivity descriptors) properties. The obtained structural parameters, Table SIe1 in the Supporting Information (SI), are in good agreement with the theoretical results reported by other authors [24,26,28] as well as with the experimental values. For instance, the computed C ortho -C ipso -N-C carbonyl torsion angle, 47.1 , is near to the observed one, 49.5 .…”

“…The experimental data was compared with theoretical results obtained with the B3LYP method, good agreement was found [25]. Tai et al [26] addressed different N and C substituted maleimides, the experimental parameters of bond lengths and bond angles, were successfully rationalized in terms of B3LYP results. The X-ray crystal of 4-carboxyphenylmaleimide (4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid) was obtained in order to know the geometry of this compound [27].…”

Theoretical investigation on the structure and electronic properties of Alq2R (R=8-hydroxyquinoline, OH, phenolate and phenylphenolate) and its derivatives

“…For singlet ground states, DFT calculations were performed by using the B3LYP functional, which combines the Becke [27] exchange and Lee-Yang-Parr correlation functional [28] with an optimized weight of the exact ab initio HF exchange [17]. The 6-31G * split-valence polarized basis set [29][30][31][32][33] was selected to perform the ground states calculations with a reasonable CPU time requirement. Geometry optimization was carried out without symmetry constraints.…”

Structures and photophysical properties of 3,4-diaryl-1H-pyrrol-2,5-diimines and 2,3-diarylmaleimides

“…carrying varied functionality [8]. It is known, that 2,3-diarylsubstituted maleimide compounds also behave as fluorophores with various colors of fluorescence and exhibit larger Stokes shift in more polar solvents [10,11].…”