Cooperative Supramolecular Polymerization Guided by Dispersive Interactions

Kotha, Srinu and Sahu, Rahul and Srideep, Dasari and Yamijala, Sharma S. R. K. C. and Kumar Reddy, Sandeep and Kotagiri, Venkata Rao (2022) Cooperative Supramolecular Polymerization Guided by Dispersive Interactions. Chemistry – An Asian Journal, 17 (16). ISSN 1861-4728

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Cooperative supramolecular polymerization is important for the synthesis of functional supramolecular homo and block-copolymers of π-systems. Current strategies indicate the need of strong hydrogen bonding (H-bonding) and/or dipolar interactions in the π-systems to achieve cooperativity. In sharp contrast, here we report the cooperative supramolecular polymerization in alkyl chain substituted perylene diimides (alkyl PDIs) driven by dispersive interactions with molecular level understanding. Moreover, alkyl PDIs follow cooperative mechanism with cooperativity similar to the strong H-bonded π-systems (σ ∼10−5) despite the lack of strong H-bonding and dipolar interactions. Computer simulations show that this surprising phenomenon in alkyl PDIs is driven by the efficient dispersive interactions among the alkyl chains and π-cores due to their zigzag arrangement in the supramolecular polymer. Importantly, alkyl PDIs display cooperative supramolecular polymerization in both polar and non-polar solvents which is difficult for H-bonded/dipolar π-systems thus highlighting the advantages of dispersive interactions. © 2022 Wiley-VCH GmbH.

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IITH Creators:
IITH CreatorsORCiD
Kotagiri, Venkata Rao
Item Type: Article
Additional Information: KVR acknowledge SERB-Early Career Research Award (Grant number: ECR/2018/001222), government of India for the financial support. SK thanks the CSIR, India for the senior research fellowship. DS acknowledges the funding from the Ministry of Education (MoE) for pursuing PhD. SKR and RS acknowledge National Supercomputing Mission (NSM) for providing computing resources of ‘PARAM Shakti’ at IIT Kharagpur, which is implemented by C–DAC and supported by the Ministry of Electronics and Information Technology (MeitY) and Department of Science and Technology (DST), Government of India. SKR acknowledge ISIRD award, IIT Kharagpur for the financial support. R. S. thanks the UGC, India for the junior research fellowship. SSRKCY acknowledges the financial support of IIT Madras through its new faculty support grants NFSG (IP2021/ 0972CY/NFSC008973) and NFIG (RF2021/ 0577CY/NFIG008973), DST-SERB through the start-up research grant (SRG/2021/00145), and the use of the computing resources at HPCE, IIT Madras. We thank Mr. Shiva Kumar and Prof. Subi J. George, JNCASR, Bangalore for MALDI-TOF measurements. We thank Mr. Talluri Manoj, Department of Materials Science and Metallurgical Engineering, Indian Institute of Technology Hyderabad for thin-film XRD measurements.
Uncontrolled Keywords: computational studies; cooperative mechanism; dispersive interactions; perylene diimides; supramolecular polymerization
Subjects: Chemistry
Divisions: Department of Chemistry
Depositing User: . LibTrainee 2021
Date Deposited: 11 Oct 2022 10:37
Last Modified: 11 Oct 2022 10:37
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