The generality of uncooperative and cooperative effects in elementary hydrogen-bonded systems

[2204.07748] The generality of uncooperative and cooperative effects in elementary hydrogen-bonded systems Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Chemical Physics arXiv:2204.07748 (physics) [Submitted on 16 Apr 2022] Title: The generality of uncooperative and cooperative effects in elementary hydrogen-bonded systems Authors: Rui Liu , Rui Wang , Danhui Li , Yu Zhu , Xinrui Yang , Zhigang Wang View a PDF of the paper titled The generality of uncooperative and cooperative effects in elementary hydrogen-bonded systems, by Rui Liu and 5 other authors View PDF Abstract: The cooperative effect plays a significant role in understanding the intermolecular donor-acceptor interactions of hydrogen bonds (H-bonds, D-H...A). Herein, using the benchmark method of high-precision ab initio, the well-known cooperative effect is reproduced in elementary H-bonded systems with different D and A atoms. That is, with the decreasing of intermolecular distance, the D-H bond length first increases and then decreases, while the H...A bond length decreases. On the contrary, when D and A are the same, as the intermolecular distance decreases, the D-H bond length decreases without increasing, which is referred to as the uncooperative effect. Further analyses conclude that compared to cooperative H-bonded systems, uncooperative systems at their respective equilibrium position have a larger core-valence bifurcation (CVB) index (>0.022) and lower binding energies (<0.25 eV), showing a clear linear inverse relationship related to H-bond strength. Therefore, the intermolecular non-H-bonding interactions are predicted to reflect the uncooperative characteristics, which is confirmed by high-precision ab initio calculations. These findings provide a direction for the comprehensive understanding of H-bonds. Comments: 13 pages, 4 figures Subjects: Chemical Physics (physics.chem-ph) ; Atomic and Molecular Clusters (physics.atm-clus) Cite as: arXiv:2204.07748 [physics.chem-ph] (or arXiv:2204.07748v1 [physics.chem-ph] for this version) https://doi.org/10.48550/arXiv.2204.07748 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Chinese Chemical Letters, 2023, 34, 107857 Related DOI : https://doi.org/10.1016/j.cclet.2022.107857 Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Sat, 16 Apr 2022 08:25:54 UTC (985 KB) Full-text links: Access Paper: View a PDF of the paper titled The generality of uncooperative and cooperative effects in elementary hydrogen-bonded systems, by Rui Liu and 5 other authors View PDF view license Current browse context: physics.chem-ph < prev | next > new | recent | 2022-04 Change to browse by: physics physics.atm-clus References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

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