ListarQF - Contribuciones a congresos científicos por tema "Dft calculations"
Mostrando ítems 1-9 de 9
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Formation of stimuli-responsive cyclophanes by self-assembly: the case of carbazole-based biradicals
(2019-01-16)Dynamic covalent bonds has recently received lot of attention because of their unique feature to become reversible under mild conditions.[1] In this context, π-conjugated biradical compounds has emerged as essential building ... -
Impact of the dicyanomethylene substitution position on the cyclophane macrocycle formation in carbazole-based biradicals
(2019-01-16)π-Conjugated biradical compounds, featuring unique unsaturated valences and radical centers in the ground state, are fundamentally important for understanding the nature of chemical bonds and have potential applications ... -
Improved prediction of the optical properties in pi-conjugated polymers: the case of benzochalcogenodiazole-based copolymers with different heteroatom substitution
(2019-01-16)Donor−acceptor (D−A) approach to conjugated polymer design has become a widely used method for preparing conjugated polymers with narrow band gaps.1 One outstanding D−A polymer is poly(cyclopentadithiophene)benzothiadiazole, ... -
Investigation of the charge-transport and optoelectronic properties of carbazole-based macrocycles
(2022)Molecular systems have proven to be efficient active materials in electronics, being possible alternatives to the inorganic semiconductors used nowadays in electronic devices. In this project, an experimental and theoretical ... -
New acyl hydrazones with promising photophysical properties
(2022)Hydrazones have become of great interest for the scientific community due to their promising chemical properties and biological activities. In this group of compounds, the acyl or aryl hydrazones, that are Schiff bases ... -
Novel U-Shaped D-A-D π-conjugated Systems with Mechanochromic Properties: An Experimental and Theoretical Vibrational Spectroscopic Investigation
(2020-01-29)Π-conjugated compounds have been widely studied in the last few decades due to their huge field of application in organic electronics. Specifically, stimuli-responsive Π-conjugated materials which are sensitive to external ... -
Theoretical insights into the Electronic and Structural Properties of New, Low-band Gap Inherently Chiral Ethylendioxythiophene-based Oligothiophene
(2018-12-18)In the last years, conjugated oligothiophene macrocycles have attracted increasing scientific interest due to some peculiar properties related to their cyclic structure [1-3]. T. Benincori et al. synthesized the ... -
Theoretical study of Covalent Organic Frameworks based on C3-symmetric Central Cores
(2020-01-29)In recent years, the design and synthesis of COFs (covalent organic frameworks) has been deeply investigated. These materials are constructed from the union of different covalently linked conjugated platforms and they have ... -
Triindoles as excellent platforms for organic semiconductors: from crystalline molecules to porous polymers
(2022)Organic semiconductors are one of the most promising candidates for next-generation electronics applications. In this sense, triindole-based systems have demonstrated great potential as p-type semiconductors in organic ...