Výsledky vyhledávání - "Vidya Avasare"

Akademický článek

Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study

Autor: Saurabh Vinod Parmar, Vidya Avasare, Sourav Pal

Publikováno v: Frontiers in Chemistry, Vol 9 (2021)

Carbon dioxide utilization is necessary to reduce carbon footprint and also to synthesize value-added chemicals. The transition metal pincer complexes are attractive catalysts for the hydrogenation of carbon dioxide to formic acid. There is a need to

Externí odkaz: https://doaj.org/article/0116a3bed5d44b5a823b1a6768ccf047

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Insights into the CO 2 Capture Capacity of Covalent Organic Frameworks

Autor: Saurabh V. Parmar, Nitesh Kumar, Maneesha N. Shewale, Vidya Avasare

Publikováno v: ChemPhysChem. 24

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::aef5176355e70c95228ae2dd7fe43724
https://doi.org/10.1002/cphc.202200808

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Computational Exploration of the Efficacy of Fe(II)PNN Versus Fe(II)NNN Pincer Complexes in the Hydrogenation of Carbon Dioxide to Methanol

Autor: Simran Virani, Sourav Pal, Dharitri Das, Vidya Avasare

Publikováno v: The Journal of Physical Chemistry C. 125:24350-24362

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b4294340a62154c617e643b62ce54618
https://doi.org/10.1021/acs.jpcc.1c05918

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A Shuttle Catalysis: Elucidating a True Reaction Mechanism Involved in the Palladium Xantphos-Assisted Transposition of Aroyl Chloride and Aryl Iodide Functional Groups

Autor: Pooja Jain, Nitesh Kumar, Vidya Avasare

Publikováno v: The Journal of organic chemistry. 87(19)

A thorough DFT study was performed to unravel the true mechanism involved in the Pd(0)-catalyzed functional group transposition between aroyl chlorides and aryl iodides. Two different experimental groups proposed different mechanisms for the function

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::28561c02286887fdb585ba7fc615ab33
https://pubmed.ncbi.nlm.nih.gov/35584056

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Hydrogen bonding and non-covalent interaction assisted nickel(0) catalysed reversible alkenyl functional group swapping: a computational study

Autor: Pooja Jain, Vidya Avasare, Sourav Pal, Rahul K. Shukla

Publikováno v: Catalysis Science & Technology. 10:1747-1760

An extensive DFT study is carried out to explore the mechanistic pathways involved in nickel(0) catalysed functional group swapping, where the less substituted N-tosyl allylamine transforms into a more substituted N-tosyl allylamine product. Here, we

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d85b4ea21880ab092a7f6e4fd1c357f4
https://doi.org/10.1039/c9cy02486g

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Mechanistic Investigations of Aluminum Nitrite Assisted Aryl Nitrile Synthesis through C(sp3)–C(sp2) Bond Cleavage of Aryl Ketones

Autor: Dharitri Das, Pooja Jain, Vidya Avasare, Sourav Pal

Publikováno v: The Journal of Physical Chemistry C. 123:23439-23445

The C(sp3)–C(sp2) bond activation reactions of 1-phenyl-2-propanone are facilitated by in situ generated Al(NO2)3 as an internal oxidant and the nitrogen source. The mechanistic investigations of f...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d8d9dbc9c312c7fc880350ebea623afd
https://doi.org/10.1021/acs.jpcc.9b02529

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Ni(COD)2-Catalyzed ipso-Silylation of 2-Methoxynaphthalene: A Density Functional Theory Study

Autor: Pooja Jain, Vidya Avasare, Sourav Pal

Publikováno v: Organometallics. 37:1141-1149

Density functional theory has been used for the systematic investigation of the mechanism involved in Ni(COD)2-catalyzed ipso-silylation of 2-methoxynaphthalene. The two fundamental mechanistic pathways, internal nucleophilic substitution and a noncl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::81b065e2e19033e9e5bf15d3f3d7d7f2
https://doi.org/10.1021/acs.organomet.8b00046

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Fenton’s Reagent Catalyzed Release of Carbon Monooxide from 1,3-Dihydroxy Acetone

Autor: Tumpa Sadhukhan, Dharitri Das, Pratik Kalekar, Sourav Pal, Vidya Avasare

Publikováno v: The Journal of Physical Chemistry A. 121:4569-4577

Triose sugar, 1,3-dihydroxy acetone (DHA) on treatment with Fentons reagent releases CO under physiological conditions. The release of CO has been demonstrated by myoglobin assay and quantum chemical studies. The mechanistic study has been carried ou

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01f512f55412ae0929339e7074cf5e78
https://doi.org/10.1021/acs.jpca.7b03676

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Computational Approach to Unravel the Role of Hydrogen Bonding in the Interaction of NAMI-A with DNA Nucleobases and Nucleotides

Autor: Vidya Avasare, Gayatree Barik, Sourav Pal, Dharitri Das, Muntazir S. Khan

Publikováno v: The journal of physical chemistry. A. 122(42)

Density functional theory method in combination with a continuum solvation model is used to understand the role of hydrogen bonding in the interactions of tertiary nitrogen centers of guanine and adenine with monoaqua and diaqua NAMI-A. In the case o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e1d8a3791781af7268448a87f9d7b684
https://pubmed.ncbi.nlm.nih.gov/30114366

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