Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability

Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes

“…The parameters (dipole moment, polarizability and hyperpolarizability) of NLO response are computed for the designed complexes in order to determine their NLO response. 28,80 Owing to the symmetric structure of CX [4], the dipole moment (m 0 ), polarizability (320 a.u.) and hyperpolarizability (556 a.u.)…”

Unravelling the Effect of Complexant Number on Remarkably High Static and Dynamic Second Hyperpolarizability of Aziridine Based Diffuse Electron Systems: A Theoretical Study

“…The binding energy (ΔEb) is calculated at B3LYP/6-311++G(d,p) level using the following equations 1 [12,10] at the isolated gas phase,…”

“…wB97XD [54] functional that incorporates empirical dispersion correction along with the longrange effects has been successfully employed for calculating the hyperpolarizability of the electride species [10,12]. Another hybrid functional, BHandHLYP has been widely used also for evaluating the hyperpolarizability of the diffuse electron molecules [10].…”

“…Nitrogen atom of pristine aziridine moiety exhibits negative charge (-0. shows that the diffuse electron cloud enwraps around the alkaline earth metal and the surface plot is one of the significant features of diffuse electron systems [23,10,12]. Let us , now address the natural charge on dopant ,the charge accumulation on M can be attributed to the distance between the N atom of complexant and diffuse electron center Be atom when placed amidst the aziridine petals acquires negative charge while Mg and Ca acquires small positive charge.As, it is well known and even from table 1, it is observed that N-Mg/ Ca distance is larger compared to N-Be distance.…”

“…They possess anionic vacancies that are occupied by the trapped electrons. Trapped electrons provide magnetic stabilities and have a widespread spectrum of applications in the field of electron emitters, [7]optics, [8] catalysis [9] and so on.The presence of diffuse electrons in electride complexes can considerably enhance the NLO property of the system [10][11][12][13]. Finding of stable electride at room temperature [14] and their potential applications have evoked interest in them [15][16].…”