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NB-Type Electronic Asymmetric Compounds as Potential Blue-Color TADF Emitters: Steric Hindrance, Substitution Effect, and Electronic Characteristics.

ABSTRACT: This article is devoted to the theoretical study of the effects of a connection pattern and stereo hindrance of different ?-bridges, nitrogen-containing donors, and boron-containing acceptors on the electrooptic properties of NB-type electronic asymmetric compounds in conventional D-?-A frameworks by the density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. By introducing three different connection groups (-O-, -CH₂-, and -CMe₂-) and guided by structural rationality, we formed 30 NB-type molecules, which have been classified into four types: D-?-A, D-X1-?-A, D-?-X1-A, and D-X1-?-X2-A (Xn are connection groups). Then, the energy gaps (?E _ST) between the first singlet and triplet excited states were evaluated by TD-LC-?PBE with the optimal values of ?*, as well as an approximate method, which only considers the interaction between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). It is found that for the compounds with strong vibronic coupling, the calculated ?E _ST defined as the difference of vertical excitation energies largely deviates from the experimental result. The consistency between the estimated and experimental values indicates that ?E _ST is predominantly determined by the frontier molecular orbitals, which can be tuned by adjusting the modular overlap between HOMO and LUMO or the orientation of the donor and acceptor groups. Accompanied with the other electronic and optical properties, our study suggests that the interaction mode, D-?-X1-A, the modified D-?-A system with a rigidly fixed acceptor and a relatively free donor, can serve as a valuable molecular design pattern for new blue-colored thermally activated delayed fluorescence (TADF) emitters. Specifically, our calculations predict that ARD-BZN-2CMe₂-PYN and its relatives might have excellent potential as TADF emitters.

SUBMITTER: Tu C

PROVIDER: S-EPMC6641182 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

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NB-Type Electronic Asymmetric Compounds as Potential Blue-Color TADF Emitters: Steric Hindrance, Substitution Effect, and Electronic Characteristics.

Tu Chunyun C Liang WanZhen W

ACS omega 20170703 7

This article is devoted to the theoretical study of the effects of a connection pattern and stereo hindrance of different π-bridges, nitrogen-containing donors, and boron-containing acceptors on the electrooptic properties of NB-type electronic asymmetric compounds in conventional D-π-A frameworks by the density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. By introducing three different connection groups (-O-, -CH<sub>2</sub>-, and -CMe<sub>2</sub>-) and guided by structur ...[more]

PMID: 31457642

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Project description:BackgroundIn computational structural biology, structure comparison is fundamental for our understanding of proteins. Structure comparison is, e.g., algorithmically the starting point for computational studies of structural evolution and it guides our efforts to predict protein structures from their amino acid sequences. Most methods for structural alignment of protein structures optimize the distances between aligned and superimposed residue pairs, i.e., the distances traveled by the aligned and superimposed residues during linear interpolation. Considering such a linear interpolation, these methods do not differentiate if there is room for the interpolation, if it causes steric clashes, or more severely, if it changes the topology of the compared protein backbone curves.ResultsTo distinguish such cases, we analyze the linear interpolation between two aligned and superimposed backbones. We quantify the amount of steric clashes and find all self-intersections in a linear backbone interpolation. To determine if the self-intersections alter the protein's backbone curve significantly or not, we present a path-finding algorithm that checks if there exists a self-avoiding path in a neighborhood of the linear interpolation. A new path is constructed by altering the linear interpolation using a novel interpretation of Reidemeister moves from knot theory working on three-dimensional curves rather than on knot diagrams. Either the algorithm finds a self-avoiding path or it returns a smallest set of essential self-intersections. Each of these indicates a significant difference between the folds of the aligned protein structures. As expected, we find at least one essential self-intersection separating most unknotted structures from a knotted structure, and we find even larger motions in proteins connected by obstruction free linear interpolations. We also find examples of homologous proteins that are differently threaded, and we find many distinct folds connected by longer but simple deformations. TM-align is one of the most restrictive alignment programs. With standard parameters, it only aligns residues superimposed within 5 Ångström distance. We find 42165 topological obstructions between aligned parts in 142068 TM-alignments. Thus, this restrictive alignment procedure still allows topological dissimilarity of the aligned parts.ConclusionsBased on the data we conclude that our program ProteinAlignmentObstruction provides significant additional information to alignment scores based solely on distances between aligned and superimposed residue pairs.

Dataset Information

NB-Type Electronic Asymmetric Compounds as Potential Blue-Color TADF Emitters: Steric Hindrance, Substitution Effect, and Electronic Characteristics.

Publications

NB-Type Electronic Asymmetric Compounds as Potential Blue-Color TADF Emitters: Steric Hindrance, Substitution Effect, and Electronic Characteristics.

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