An efficient measure to improve the NLO performance by point charge electric field

DFT and molecular docking investigations of oxicam derivatives

“…Nonlinear optical studies are an important part in the present world of researchers as NLO active materials find applications in telecommunication, potential applications in modern communication technology, optical signal processing and data storage [15]. Molecular based nonlinear optical behavior (NLO) materials have current attention and great importance because they involve new technical phenomena owing to the emerging application in electronic devices [16]. First order hyperpolarizability of piroxicam (9.232×10 −30 esu) > isoxicam (9.112×10 −30 esu) > tenoxicam (7.756×10 −30 esu) which are 71, 70 and 60 times that of urea while the second order values are -18.132×10 −37 , -18.336×10 −37 and -19.060×10 −37 for tenoxicam, piroxicam and isoxicam [17].…”

First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules

“…Moreover, these NLO properties can be improved by using various π-bridge and acceptor moieties. 77 By orienting the non-centrosymmetric qualities of the system, the second-order NLO substances are produced. 78 The experimental and computational fields are providing multidisciplinary endeavors for the growth of NLO materials due to their superior data rates, optical signal processing, electro-optical modulation, frequency and potential harmonic generation in optical communication technology.…”

Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene

“…The yellow color regions around oxygen atoms and rings R1 and R2 in HMY and HMM are electrophilic regions whereas the blue color regions across R3 for both HMY and HMM shows low electron density (nucleophilic). The orientation of charge levels among the molecular site in the compound are usually measured different order such as first and second order [ 83 ]. Normally, the first order is measured loosely bounded electron delocalization and they occupied with high pressure generated by interactive and repulsive forces among the molecular sites and leads static chemical potential for regulate drug activity.…”