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Dr. Shailja Jain
Humboldt Postdoctoral Fellow (Computational Chemist)
University of Stuttgart, Germany
Email: shailjanclwork@gmail.com
Research Experience and Education
2023- Humboldt Postdoctoral Fellow, University of Stuttgart, Germany
Research Supervisor: Prof. Johannes Kästner.
2021-2023: Postdoctoral Fellow, Hebrew University, Jerusalem
Research Supervisor: Prof. Sason Shaik.
2015-2021: Ph.D., CSIR-National Chemical Laboratory, Pune, India.
Research Advisor: Dr. Kumar Vanka.
Ph.D. Thesis: Computational Studies of the Explicit Role of the Solvent in Facilitating Transformations in Main Group Chemistry.
Experimental Collaborations: During my Ph.D., I also worked on different projects such as C−H alkynylation using a Ni(II) catalyst, C-F bond activation by NHC, CH functionalization, where mechanistic investigations have been carried out to support the experiment.
2012-2014: Master of Science (Chemical Sciences), Dr. HariSingh Gour Central University, Sagar, India.
Secured First Rank with 8.82 CGPA (90.6%).
2009-2012: Bachelor of Science (Chemistry, Industrial Chemistry, and Mathematics)
Dr. Hari Singh Gour Central University Sagar, India.
Secured First Rank with 8.57 CGPA (77.6%).
As a computational chemist, my research focuses on theoretical inorganic and organic chemistry. I have a strong passion for exploring the structure, bonding, and reactivity of diverse chemical systems. The primary objective of my research is to unravel the mechanisms behind various reactions. By shedding light on the structure, bonding, and reaction pathways, my research has the potential to significantly enhance our understanding of chemical reactivity. Ultimately, this knowledge can pave the way for the development of novel and more efficient catalysts and methods.
Research Fields:
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Main Group Chemistry
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Catalysis
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Small Molecule Activation
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Chemical-Bonding
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Aromaticity
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Stereochemistry
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Oriented External Electric Field (OEEF)-Mediated Chemical Reactivity and Selectivity
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Solvent Chemistry
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Non-covalent Interactions
Methodology: Density functional theory (DFT), Valence Bond Theory (VBT), AIMD simulations.
Publications
15. S. Jain;** Raj, K. V.;** Vanka, K. Computational studies of Small Molecule Activation Using Low-Valent Group 13 and 14 elements. EIBC, 2024, just accepted: Book Chapter.
14. S. Jain, D. Danovich, S. Radenković, S. Shaik, Dichotomy of Delocalization/Localization and Charge-Shift Bonding in Germanazene and Its Heavier Group 14 Analogues: A Valence Bond Study, Chem. Eur. J. 2023, e202300992, DOI: 10.1002/chem.202300992.
13. R. Kumar, V. Sharma, S. Jain, H. Sharma, K. Vanka, S. S. Sen, A Well-Defined Calcium Compound Catalyzes Trimerization of Aryl isocyanatesinto 1,3,5-Triarylisocyanurates, ChemCatChem, 2022, 14, e202101788, DOI: 10.1002/cctc.202101788
12. A. Nakate, S. Thorat, S. Jain, K. Vanka, R. kontham, silver-catalyzed [3+3]-annulation cascade of alkynyl alcohols and α,β-unsaturated ketones for the regioselective assembly of chromanes. Org. Chem. Front. 2022, 9, 802-809, DOI: 10.1039/D1QO01643A
11. R. Kumar, M. K. Bisai, S. Jain, K. Vanka, S. S. Sen, Deoxygenative hydroboration of primary and secondary amides: a catalyst-free and solvent-free approach Chem. Commun. 2021, 57, 10596-10599, DOI: 10.1039/D1CC04148G.
10. S. Jain, K. Vanka, The Effect of Solvent-Substrate Non-covalent Interactions on the Diastereoselectivity in the Intramolecular Carbonyl-Ene and the Staudinger [2+2] Cycloaddition Reactions, JPC A 2020, 39, 8019-8028, DOI: 10.1021/acs.jpca.0c05738.
9. S. Jain, K. Vanka, Can the Solvent Enhance the Rate of Chemical Reactions through C–H/π Interactions? Insights From Theory, Phys. Chem. Chem. Phys. 2019, 21, 14821-14831, DOI: 10.1039/C9CP02646K.
8. M. Pait, G. Kundu, S. Tothadi, S. Karak, S. Jain, K. Vanka, S. S. Sen, C-F bond activation by a saturated N‐heterocyclic carbene: mesoionic compound formation and adduct formation with b(c6f5)3, Angewandte chemie, 2019, 58, 2804-2808, DOI: 10.1002/anie.201814616
7. V. Gupta, D. Sahu, S. Jain, K. Vanka, R. P. Singh, Diastereoselective multi-component tandem condensation: synthesis of 2-amino-4-(2-furanone)-4h-chromene-3-carbonitriles, Org. Biomol. Chem. 2019, 17, 8853-8857, DOI: 10.1039/C9OB01345H.
6. U. N. Patel, S. Jain, D. K. Pandey, R. G. Gonnade, K. Vanka, B. Punji, Mechanistic Aspects of Pincer Nickel (II)-catalyzed C-H Bond Alkylation of Azoles with Alkyl Halides, Organometallics, 2018, 37, 1017-1025, DOI:10.1021/acs.organomet.8b00025
5. S. M. Khake, S. Jain, U. N. Patel, R. G. Gonnade, K. Vanka, B. Punji, Mechanism of Nickel (II)-catalyzed C(2)-H Alkynylation of Indoles with Alkynyl Bromide, Organometallics, 2018, 37, 2037-2045, DOI: 10.1021/acs.organomet.8b00177.
4. S. Jain, K. Vanka, The Unusual Role of Aromatic Solvent in Single‐site Aluminum(I) Chemistry: Insights From Theory, Chem. Eur. J. 2017, 23, 13957-13963, DOI: 10.1002/chem.201701642.
3. G. Pandey, S. Tiwari, B. Singh, S. Jain, K. Vanka, p-Selective (sp2)-C–H Functionalization for an Acylation/alkylation Reaction using Organic Photoredox Catalysis, Chem Commun, 2017, 53, 12337-12340, DOI: 10.1039/C7CC07529D
2. A. Patra, S. Mukherjee, T. K. Das, S. Jain, R. G. Gonnade, A. T. Biju, N‐Heterocyclic Carbene‐Catalyzed Umpolung of Imines, Angew. Chem. Int. Ed. 2017, 56, 2730-2734, DOI: 10.1002/anie.201611268.
1. M. Thangaraj, S. Jain, R. G. Gonnade, A.T. Biju, Selective Synthesis of N-Unsubstituted and N-Arylindoles by the Reaction of Arynes with Azirines, J. Org. Chem. 2016, 81, 8604-8611, DOI: 10.1021/acs.joc.6b01472
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(2023) Humboldt Research Fellowship for Postdoc.
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(2020) Keerthi Sangoram Memorial Endowment Award for “Best Research Scholar for 2020 at CSIR-NCL Pune, India.
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(2020) Best Poster Award at the International Conference on Recent Trends in Catalysis (RTC 2020), NIT Calicut, India, awarded by RSC.
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(2019) Best Poster Award at the International Conference Structural and
Inorganic Chemistry (ICSIC-II), IISER Pune.
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(2017) CSIR-UGC Lectureship-(Chemical Sciences) (All India Rank - 21)
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(2015) DST-Inspire Fellowship (Junior Research Fellowship (JRF), Senior Research Fellowship (SRF)), Awarded by Department of Science and Technology-Inspire Fellowship Scheme, India.
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(2014) First Rank M.Sc. Chemistry, Dr. Harisingh Gour Central University Sagar, India.
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(2012) First Rank B.Sc. Dr. Harisingh Gour Central University Sagar, India.