Crystal Engineering and Organometallic Architecture.

Linear and Nonlinear Optical Properties of Photochromic Molecules and Materials.

This review provides a perspective on the use of orbital-dependent functionals, which is currently considered one of the most promising avenues in modern density-functional theory. The focus here is on four major themes: the motivation for orbital-dependent functionals in terms of limitations of semilocal functionals; the optimized effective potential as a rigorous approach to incorporating orbital-dependent functionals within the Kohn-Sham framework; the rationale behind and advantages and limitations of four popular classes of orbital-dependent functionals; and the use of orbital-dependent functionals for predicting excited-state properties. For each of these issues, both formal and practical aspects are assessed.

Orbital-dependent density functionals: Theory and applications

Electro-optic (EO) modulators encode electrical signals onto fiber optic transmissions. High drive voltages limit gain and noise levels. Typical polymeric and lithium niobate modulators operate with halfwave voltages of 5 volts. Sterically modified organic chromophores have been used to reduce the attenuation of electric field poling-induced electro-optic activity caused by strong intermolecular electrostatic interactions. Such modified chromophores, incorporated into polymer hosts, were used to fabricate EO modulators with halfwave voltages of 0.8 volts (at a telecommunications wavelength of 1318 nanometers) and to achieve a halfwave voltage-interaction length product of 2.2 volt-centimeters. Optical push-pull poling and driving were also used to reduce halfwave voltage. This study, together with recent demonstrations of exceptional bandwidths (more than 110 gigahertz) and ease of integration (with very large scale integration semiconductor circuitry and ultra-low-loss passive optical circuitry) demonstrates the potential of polymeric materials for next generation telecommunications, information processing, and radio frequency distribution.

https://science.sciencemag.org/content/sci/288/5463/119.full.pdf

Low (Sub-1-Volt) Halfwave Voltage Polymeric Electro-optic Modulators Achieved by Controlling Chromophore Shape

Electric field poled organic electro-optic materials: state of the art and future prospects.

Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects

This contribution explores the use of the computationally efficient, chemically-oriented INDO electronic structure model (ZINDO) in concert with perturbation theory to relate molecular quadratic hyperpolarizabilities to molecular architecture and electronic structure in transition metal chromophores. The ZINDO-derived second-order nonlinear optical responses are found to be in excellent agreement with the experiment for a variety of ferrocenyl and (arene)chromium tricarbonyl derivatives

Calculation and electronic description of quadratic hyperpolarizabilities. Toward a molecular understanding of NLO responses in organotransition metal chromophores

Electronic Structure and Quadratic Hyperpolarizabilities in Organotransition-Metal Chromophores Having Weakly Coupled .pi.-Networks. Unusual Mechanisms for Second-Order Response

David R. Kanis

Papers

Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects

Calculation and electronic description of quadratic hyperpolarizabilities. Toward a molecular understanding of NLO responses in organotransition metal chromophores

Electronic Structure and Quadratic Hyperpolarizabilities in Organotransition-Metal Chromophores Having Weakly Coupled .pi.-Networks. Unusual Mechanisms for Second-Order Response

Description of quadratic optical nonlinearities for transition-metal organometallic chromophores using an SCF-LCAO MECI formalism

Nonlinear optical characteristics of novel inorganic chromophores using the Zindo formalism