Synthesis and Design of π‐Conjugated Organic Architectures Doped with Heteroatoms

Self‐Assembly of Decoupled Borazines on Metal Surfaces: The Role of the Peripheral Groups

“… 22 – 25 Among the different functionalisation approaches, the replacement of carbon atoms by isostructural elements has emerged as a versatile strategy to tune their optoelectronic and mechanical characteristics. 26 In particular, the replacement of C=C bonds by covalent B—N couples leads to molecular isosteres displaying a strong local dipole moment 27 – 31 responsible for their peculiar electronic and self-assembly properties. 32 – 35 Specifically, borazine derivatives 36 – 42 have been used to fabricate materials for a large variety of optoelectronic devices.…”

Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study

“…The technically important optoelectronic (e.g., band gaps) and self-assembly properties of PAHs can be tuned by modifying the size and periphery of the π-conjugated system or/and by lateral decoration with suitable substituents. , However, the most efficient strategy for tuning the properties of PAHs is to incorporate heteroatoms directly into their sp 2 -carbon skeletons . Thus, without dramatic structural modifications of the polycyclic scaffold, either vacancies (holes) or low-lying nonbonding states (electrons) can be introduced upon insertion of electron-deficient and electron-rich heteroatoms, respectively.…”

Outstanding NLO response of K3O@thia[n]circulenes; a DFT and molecular dynamics perspective

“…Several reports have substantiated these properties through the comparison of computational results with experimental data [49][50][51][52][53][54][55]. Frequency analysis is performed after optimization which justified true minimizations of all K 3 O doped thia(n = 7&8)circulenes (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17)(18). All the complexes have positive frequencies with the absence of any negative frequencies and confirmed the stable geometric structures.…”

“…GaussView 5.0 [47], builder is used for visualization of results of K 3 O doped circulenes (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17)(18). Gaussian 09 program [48] is used for execution of simulations of all doped circulenes.…”

“…Chemists have given great attention to polycyclic thia[n]circulenes because of their applications in organic photovoltaics, hydrogen adsorption efficiency and organic field effect transistors etc [1,2]. Since last few years, scientists have observed an extra ordinary semiconducting nature and charge carrier mobilities of thia [n] circulenes [3][4][5] and it is believed that thia[n]circulenes can be used for the manufacturing and modelling of nonlinear optical (NLO) materials [6].…”