{"id":46221,"date":"2026-01-02T04:10:48","date_gmt":"2026-01-02T04:10:48","guid":{"rendered":"https:\/\/krea.edu.in\/sias\/?p=46221"},"modified":"2026-01-02T04:11:48","modified_gmt":"2026-01-02T04:11:48","slug":"dr-surajit-kayal-and-dr-brijesh-kumar-mishra-publish-in-chemphyschem","status":"publish","type":"post","link":"https:\/\/krea.edu.in\/sias\/2026\/01\/02\/dr-surajit-kayal-and-dr-brijesh-kumar-mishra-publish-in-chemphyschem\/","title":{"rendered":"Dr Surajit Kayal and Dr Brijesh Kumar Mishra publish in ChemPhysChem"},"content":{"rendered":"\n

A research paper titled Amino Acids Trapped Inside C\u2081\u2080\u2080<\/em>: A Computational Study<\/em>, co-authored by Dr Surajit Kayal, Assistant Professor, Chemistry, SIAS, and Dr Brijesh Kumar Mishra, Associate Professor, Chemistry, SIAS, has recently been published in the scientific journal ChemPhysChem.<\/em><\/p>\n\n\n\n

Abstract<\/strong><\/p>\n\n\n\n

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The feasibility of the C\u2081\u2080\u2080 fullerene as a nanocontainer for glycine, alanine, and serine has been investigated using density functional theory (B3LYP-D3), second-order M\u00f8ller\u2013Plesset perturbation theory, and the domain-based local pair natural orbital\u2013coupled cluster singles doubles and perturbative triples (DLPNO-CCSD(T)) method. The interaction energies for glycine@C\u2081\u2080\u2080, alanine@C\u2081\u2080\u2080, and serine@C\u2081\u2080\u2080 are calculated to be \u221247.8, \u221245.5, and \u221243.8 kcal mol\u22121, respectively, for their most stable conformers at the DLPNO-CCSD(T) level, indicating favourable host\u2013guest interactions. Furthermore, encapsulation leads to substantial stabilisation of both the intramolecular hydrogen-bonded and non-hydrogen-bonded conformers of the amino acids. Vibrational frequency analysis shows a blueshift for most vibrational modes, indicative of restricted motion due to the confined space. However, the OH-stretch mode, especially for the intramolecular hydrogen-bonded conformers, exhibits a large redshift upon encapsulation, suggesting a strengthening of the hydrogen bond due to confinement. Dipole moment calculations reveal a significant reduction after encapsulation, indicating effective screening of the dipole by the C\u2081\u2080\u2080 cage. \u00b9H NMR chemical shift calculations show a large downfield shift, consistent with deshielding effects experienced by the encapsulated molecules due to the unique electronic environment within the fullerene cavity.<\/p>\n\n\n\n

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Read more<\/a><\/strong><\/p>\n","protected":false},"excerpt":{"rendered":"

A research paper titled Amino Acids Trapped Inside C\u2081\u2080\u2080: A Computational Study, co-authored by Dr Surajit Kayal, Assistant Professor, Chemistry, SIAS, and Dr Brijesh Kumar Mishra, Associate Professor, Chemistry, SIAS, has recently been published in the scientific journal ChemPhysChem. Abstract The feasibility of the C\u2081\u2080\u2080 fullerene as a nanocontainer for glycine, alanine, and serine has … <\/p>\n

Continue reading “Dr Surajit Kayal and Dr Brijesh Kumar Mishra publish in ChemPhysChem”<\/span><\/a><\/p>\n","protected":false},"author":10,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":"","_links_to":"","_links_to_target":""},"categories":[189],"tags":[],"class_list":["post-46221","post","type-post","status-publish","format-standard","hentry","category-research-spotlight","entry"],"yoast_head":"\nDr Surajit Kayal and Dr Brijesh Kumar Mishra publish in ChemPhysChem | Krea University - Top university for liberal education<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/krea.edu.in\/sias\/2026\/01\/02\/dr-surajit-kayal-and-dr-brijesh-kumar-mishra-publish-in-chemphyschem\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Dr Surajit Kayal and Dr Brijesh Kumar Mishra publish in ChemPhysChem\" \/>\n<meta property=\"og:description\" content=\"A research paper titled Amino Acids Trapped Inside C\u2081\u2080\u2080: A Computational Study, co-authored by Dr Surajit Kayal, Assistant Professor, Chemistry, SIAS, and Dr Brijesh Kumar Mishra, Associate Professor, Chemistry, SIAS, has recently been published in the scientific journal ChemPhysChem. 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