Molecular modeling approaches in the quest of new organic frameworks and exploring its possible applications

Abstract

Nonlinear optics is a vital field in modern science and technology that emerged from the discovery that intense electromagnetic fields can induce nonlinear responses in materials, contrasting with the classical linear interaction between light and matter. Since the invention of lasers in the 1960s, this field has rapidly expanded, covering fundamental processes such as second-harmonic generation, four-wave mixing, and self-phase modulation. These nonlinear effects have not only deepened our understanding of light but also laid the groundwork for a wide range of applications, including frequency conversion, ultrafast laser technology, optical communication, and quantum optics. Nonlinear optics is instrumental in advancing technologies such as laser design, telecommunications, biomedical imaging, and quantum information, where its phenomena was used to generate new light wavelengths, improve signal processing, and develop high-speed optical devices. This thesis examines both the principles and applications of nonlinear optics, aiming to harness its potential to develop innovative technologies and enhance existing systems, with a focus on addressing challenges in modern photonics. Through theoretical approaches, this work contributes to the ongoing advancement of the field. newlineThe designing and simulation organic superbases are the other areas of research that represent a powerful class of compounds in modern chemistry that grave proton exceptionally even under mild conditions. Compounds like guanidines, amidines and phosphazenes exhibit remarkable proton affinities and basicities that surpass traditional inorganic bases while offering greater tunability and functional diversity. Their development has unlocked new possibilities in organic synthesis, catalysis and material science, providing chemists with versatile tools for promoting various chemical transformations. Organic superbases have unique structural features that enhance their nucleophilicity and electron-donating abilities, allowing them to function in challe