Structure and NLO properties of halogen (F, Cl) substituted formic acid dimers

A comprehensive study on the photophysical and non-linear optical properties of thienyl-chalcone derivatives

“…The trend of frequency-dependent (hyper)polarizability in various environments is clearly depicted by the graph of the 3D trajectory (Fig. [23][24][25]. Generally, the (hyper)polarizabilities in various environments decrease with the increase in the external field wavelength and exhibit convergence at the zero-frequency limit, which is close to the static values in vacuum and crystalline environments.…”

“…22 The high electron-affinity of the halogen atom leads to the attraction of electrons in the C–X bond; hence, the carbon atom bears a partial positive charge, and the halogen atom bears a partial negative charge. 23 The polar covalent bond results in molecular polarity and thereby manifold NLO property. This paper presents the synthesized and characterization of two chalcone derivatives compounds, namely, ( E )-3-(2,4-dichloro-phenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one ( 3A25D2 ) and ( E )-3-(2,6-dichloro-phenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one ( 3A25D4 ), which possess the chlorine moiety at the 2,4- and 2,6-positions of the phenyl ring.…”

Effect of alkyl chain on the NLO property of nonylphenol isomers: a DFT study

“…However, we observe only minor changes in the polarizability values among the isomers and, therefore, probing the reason for such changes would be interesting. Further, it is established that the polarizability value is directly proportional to the transition dipole moment, l e , (and the oscillator strength, f) and is inversely proportional to the excitation energy, DE cal [25], hence calculated and shown in Table 3. The highest polarizability value of 178.40 a.u.…”