The effect of resonance-assisted hydrogen bond on the second-order nonlinear optical properties of pyridine hydrazone photoswitches: a quantum chemistry investigation

Abstract

The incidence of hydrogen bonds on NLO properties was not considered as essential, in particular in Pyridine Hydrazone systems, yet we show in the present work that a control of...

Theoretical Insights into the Structural and Optical Properties of D−π–A-based Cyanostilbene Systems of α and β Variants

“…The NLO behavior of a molecule occurs due to the oscillation of molecular electrons when subjected to a fluctuating field, like electromagnetic radiation. − Consequently, this induces polarization within the molecule, and the effect becomes more prominent in D−π–A molecules, generating asymmetric polarization. It is well known that electrons tend to migrate more readily toward the electron acceptor group rather than the donor group, contributing to this asymmetry .…”

Understanding the second and third order nonlinear optical responses of M@b66/64Al12N12: a comprehensive DFT and TD-DFT study

“…14,15 In this regard, several strategies for tuning the NLO response of materials have been suggested. For example, reinforcing pushpull effects [16][17][18][19] , designing octupolar compounds 20,21 and asymmetric coordination complexes [22][23][24] introducing diffuse excess electrons [25][26][27][28] , using multi-decker sandwich clusters 29,30 , designing metal organic frameworks 31 , and so forth.…”

Synthesis, XRD/HSA‐Interactions, QTAIM Analysis, Optical and Nonlinear Optical Responses Studies of Cu(II) Complex with the Schiff Base Ligand Derived from 5‐Bromosalicylaldehyde

“…Currently, the quest for novel nonlinear optical (NLO) materials has evolved into a challenging research endeavor, driven by the immense promise they hold across a range of applications. [23] Within this domain, metal complexes featuring π-conjugated ligands have emerged as a prominent category of NLO materials. [24,25] This distinction is especially attributable to their thermal stability, capacity for redox switching, electronic characteristics, and ultrafast response times.…”

“…Currently, the quest for novel nonlinear optical (NLO) materials has evolved into a challenging research endeavor, driven by the immense promise they hold across a range of applications [23] . Within this domain, metal complexes featuring π‐conjugated ligands have emerged as a prominent category of NLO materials [24,25] .…”