This paper introduces a new approach named double orthogonal sample design scheme (DOSD) to probe intermolecular interactions based on a framework of two-dimensional (2D) correlated spectroscopy. In this approach, specifically designed concentration series are selected according to the mathematical analysis on orthogonal vectors to generate useful 2D correlated spectra. As a result, the interfering portion can be completely removed from both synchronous and asynchronous spectra, and complementary information concerning intermolecular interactions can be obtained from the set of 2D spectra. A model system, where intermolecular interactions occur between two solutes in a solution, is used to investigate the behavior of 2D correlated spectra generated by using the DOSD approach. Simulation results demonstrate that the resultant spectral patterns can reflect subtle spectral variation in bandwidths, peak positions, and absorptivities brought about by intermolecular interaction, which are hardly visualized in conventional 1D spectra because of the severe band-overlapping problem. The ability to reveal a subtle variation in a characteristic peak in detail by using the DOSD approach provides a new opportunity to understand the nature of intermolecular interactions from a molecular structural point of view. Intermolecular interactions between iodine and benzene in CCl(4) solutions were investigated by using the proposed DOSD approach to prove the applicability of the DOSD method in real chemical systems.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp9005185 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Impact of - and -Direction External Side Chains in Y-Series Acceptors on the Molecular Packing and Charge Carrier Dynamics of Organic Photovoltaics.
ACS Appl Mater Interfaces
January 2025
Department of Hydrogen and Renewable Energy, Kyungpook National University, Daegu 41566, Republic of Korea.
The side-chain directions in nonfullerene acceptors (NFAs) strongly influence the intermolecular interactions in NFAs; however, the influence of these side chains on the morphologies and charge carrier dynamics of Y6-based acceptors remains underexplored. In this study, we synthesize four distinct Y6-based acceptors, i.e.
View Article and Find Full Text PDFMutualDTA: An Interpretable Drug-Target Affinity Prediction Model Leveraging Pretrained Models and Mutual Attention.
J Chem Inf Model
January 2025
School of Information Science & Engineering, Lanzhou University, Lanzhou 730000, China.
Efficient and accurate drug-target affinity (DTA) prediction can significantly accelerate the drug development process. Recently, deep learning models have been widely applied to DTA prediction and have achieved notable success. However, existing methods often encounter several common issues: first, the data representations lack sufficient information; second, the extracted features are not comprehensive; and third, most methods lack interpretability when modeling drug-target binding.
View Article and Find Full Text PDFMethyl side-groups control the 3̄ phase in core-non-symmetric aryloyl-hydrazine-based molecules.
Phys Chem Chem Phys
January 2025
Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University, Yanagido, Gifu 501-1193, Japan.
Control of the formation of liquid crystalline 3̄ gyroid phases and their nanostructures is critical to advance materials chemistry based on the structural feature of three-dimensional helical networks. Here, we present that introducing methyl side-group(s) and slight non-symmetry into aryloyl-hydrazine-based molecules is unexpectedly crucial for their formation and can be a new design strategy through tuning intermolecular interactions: the two chemical modifications in the core portion of the chain-core-chain type molecules effectively lower and extend the 3̄ phase temperature ranges with the increased twist angle between neighboring molecules along the network. The detailed analyses of the aggregation structure revealed the change in the core assembly mode from the double-layered core mode of the mother molecule (without methyl groups) to the single-layered core mode.
View Article and Find Full Text PDFCompeting addition processes give distinct growth regimes in the assembly of 1D filaments.
Biophys J
January 2025
Department of Physics, Kansas State University, Manhattan, KS 66506, USA. Electronic address:
We present a model to describe the concentration-dependent growth of protein filaments. Our model contains two states, a low entropy/high affinity ordered state and a high entropy/low affinity disordered state. Consistent with experiments, our model shows a diffusion-limited linear growth regime at low concentration, followed by a concentration-independent plateau at intermediate concentrations, and rapid disordered precipitation at the highest concentrations.
View Article and Find Full Text PDFMultiple Protophilic Redox-Active Sites in Reticular Organic Skeletons for Superior Proton Storage.
Angew Chem Int Ed Engl
January 2025
Tongji University, School of Chemical Science and Engineering, 1239 Siping Road, 200092, Shanghai, CHINA.
Protons (H+) with the smallest size and fastest redox kinetics are regarded as competitive charge carriers in the booming Zn-organic batteries (ZOBs). Developing new H+-storage organic cathode materials with multiple ultralow-energy-barrier protophilic sites and super electron delocalization routes to propel superior ZOBs is crucial but still challenging. Here we design multiple protophilic redox-active reticular organic skeletons (ROSs) for activating better proton storage, triggered by intermolecular H-bonding and π-π stacking interactions between 2,6-diaminoanthraquinone and 2,4,6-triformylphloroglucinol nanofibrous polymer.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!