title: Controlling Intramolecular Conformation through Nonbonding Interaction for Soft-Conjugated Materials: Molecular Design and Optoelectronic Properties.
abstract: To address the intrinsic contradiction between high optoelectronic properties and good processability in organic π-conjugated molecules, we propose that soft-conjugated molecules (SCMs), conformationally locked by intramolecular nonbonding interactions, can benefit from both nonplanar molecular structures in solution for processing and rigid coplanar structures in the solid state for enhanced optoelectronic properties. Computational results reveal that nonbonding pairs of S···N, N···H, and F···S are strong enough to prevail over thermal fluctuations, steric effects, and other repulsive interactions to force the adjacent aromatic rings to be planar; thus, constructed SCMs display delocalized frontier molecular orbitals with frontier orbital energy levels, band gaps, reorganization energies, and photophyscial properties comparable to those of rigid-conjugated molecules because of their stable planar soft-conjugation at both ground and excited states. The understanding gained from the theoretical investigations of SCMs provides keen insights into construction and modification of soft-conjugations to harmonize the optoelectronic property and processability in conjugated molecules for advanced optoelectronic applications.
authors: Key Laboratory for Organic Electronics and Information Displays & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing University of Posts and Telecommunications , Nanjing 210023, P.R. China.
authors: Yuanfang
authors: Y
authors: Cheng
authors: Key Laboratory for Organic Electronics and Information Displays & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing University of Posts and Telecommunications , Nanjing 210023, P.R. China.
authors: Yuanyuan
authors: Y
authors: Qi
authors: Key Laboratory for Organic Electronics and Information Displays & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing University of Posts and Telecommunications , Nanjing 210023, P.R. China.
authors: Yuting
authors: Y
authors: Tang
authors: Key Laboratory for Organic Electronics and Information Displays & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing University of Posts and Telecommunications , Nanjing 210023, P.R. China.
authors: Chao
authors: C
authors: Zheng
authors: Key Laboratory for Organic Electronics and Information Displays & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing University of Posts and Telecommunications , Nanjing 210023, P.R. China.
authors: Yifang
authors: Y
authors: Wan
authors: Key Laboratory of Flexible Electronics & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University (Nanjing Tech) , Nanjing 211816, P.R. China.
authors: Wei
authors: W
authors: Huang
authors: Key Laboratory for Organic Electronics and Information Displays & Institute of Advanced Materials, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing University of Posts and Telecommunications , Nanjing 210023, P.R. China.
authors: Runfeng
authors: R
authors: Chen