Effect of π-conjugation spacer (CC) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study

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

“…This kind of structural arrangement might have led to the larger dipole moment and high hyperpolarizability value. Also from TD-DFT calculations, the higher hyperpolarizability of XTT2 is due to the minimum excitation energy of 5.32 eV, this also come from the fact that the excitation energy (E cal ) is inversely proportional to the hyperpolarizability [8]. Further, the TD-DFT result shows that the electron transition in XTT2 complex mainly arises from HOMO to LUMO with the oscillator strength 0.02 a.u.…”

“…Few studies have shown that aggregation of electron donor and acceptor in the form of dimers, trimers, and clusters enhances b property of their individual molecules. This enhancement of NLO property depends on the geometry, which follows from the nature of interaction that exists between binary (dimers), ternary (trimer) and large clusters [5][6][7][8][9][10][11]. The inter-molecular interactions that mainly exist in NLO organic molecules are dipole-dipole interactions, hydrogen bonding, p-p stacking, and hydrophobic effects.…”

The NLO properties of hybrid materials based on molybdate/hexamolybdate derivatives: A theoretical perspective for electro-optic modulation

“…In addition, the value of the numerical integration parameter used to determine the precision of numerical integrals was 6.0. The functional and basis set choices for our studied inorganic-organic hybrid compounds were based on the research work which has previously been mentioned [31][32][33][34][35][36][37].…”

“…Recently, Janjua and his co-workers have been greatly indulged in the findings on the first hyperpolarizability of polyoxometalates based inorganic-organic hybrids [31][32][33][34][35][36][37] by using density functional theory (DFT), which has appeared presently being the most practical method to probe into the properties of POMs [45][46][47][48][49][50][51]. The major results are as under: (a) The polyanion-to-organoimido charge transfer may be the reason for the NLO properties of these In this research article, theoretical study on the NLO response of Lindqvist based compounds was performed and the Lindqvist anion's role and presence on NLO properties have been analyzed.…”

“…Lindqvist anions and their derivatives have been the topic of a lot of theoretical investigations by employing density functional theory (DFT) calculations [23][24][25][26]. In our previous studies, the stability [27][28][29][30], bonding character [27][28][29][30], and nonlinear optical properties [31][32][33][34][35][36][37][38][39][40] of organic-inorganic hybrid derivatives based on Lindqvist-type POMs have been explored.…”