First hyperpolarizability in a new benzimidazole derivative

Experimental and computational thermochemical studies of benzoxazole and two chlorobenzoxadole derivatives

“…On the other hand, this kind of molecule constitutes interesting systems for the design and synthesis of liquid crystals compounds [5] with classical rod-like structures: for example, 2-arylbenzoxazole derivatives are well known for their anisotropic molecular shape with an efficient p-electron conjugation along the molecular long axis. The efficiency in p-electron conjugation and the high yielding photoluminescence properties presented by 2-arylbenzoxazole derivatives, assign them as well known fluorescent materials and laser dyes, being also considered core advanced materials for organic light-emitting diodes (OLED) [6] and non-linear optics (NLO) [7].…”

Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study

“…35 However, the use of the TDHF within static treatment has produced good results in NLO molecular studies, regarding to the experimental data. [37][38][39][40][41][42][43] The hyperpolarizability tensor β is defined by expanding the dipole moment of a molecule in the presence of an electric field F in a Taylor series (equation 1), where i, j, k, … represent x, y, z, … and p 0 i is the dipole moment in the absence of the field, α is the linear polarizability, β is the first hyperpolarizability and γ is the second hyperpolarizability.…”

Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties

“…A large number of reports have been published of calculations on medium sized organic molecules, often using ab initio methods (with basis sets roughly of a size inversely proportional to the size of the molecule) and sometimes supplemented by semi-empirical calculations, especially for frequency dependent properties:-N-(3-fluorophenyl)naphthaldimide, 114 donor/acceptor substituted Schiff bases 115,116 and barbituric acid derivatives substituted with a Schiff base 117 or aniline, 118 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine, 119 derivatives of salicylaldimine based ligands, 120 centrosymmetric pyrazine derivatives, 121 substituted stilbene, azoarene and related push-pull molecules, 122 effects of fluorine atoms on nonlinear response of stilbene derivatives, 123 striazine derivatives, 124 pyrazolo-quinoline derivatives, 125 2-(4 0 -amino-2 0 -hydroxyphenyl)-6-nitrobenzmidazole(LEN), 126 tetrathia- [7]-helicenes, 127 monocyclic azines, 128 26 derivatives of 1,5-diphenylpenta-2,4-dien-1-one (DDO) and 18 chalcones, 129 2,3-diketobenzopiperazine, 130 hemicyanine derivatives, 131 tautomeric forms of uracil 132 and its resonance Raman spectrum, 133 methylene blue, thionine and coumarin dyes, 134 benzothiaziole derived push-pull dyes 135 donor/acceptor systems containing 1,3-heteroaromatic p-bridging units(oxazole, imidazole and thiazole), [136][137][138] TPA materials(diphenylacetylene, stilbene and azobenzene), 139,140 azulene derivatives 141 N-helicenes and N-phenylenes, 142 push-pull porphyrins, 143 azo-enaminone compounds, 144 pyrromethene dyes, 145 furamic and thiophenic ethane-1,2-diols. 146 Mandal et al 147 have made a TDHF study of a and b for amino and nitro substituted chromophores containing two hetero aromatic rings.…”