Výsledky vyhledávání - "Bharati Ahirwar"

Hydration shell model for expeditious and reliable individual hydrogen bond energies in large water clusters

Autor: Mini Bharati Ahirwar, Nalini D. Gurav, Shridhar R. Gadre, Milind M. Deshmukh

Publikováno v: Physical Chemistry Chemical Physics. 24:15462-15473

Recently, we have developed and tested a method, based on the molecular tailoring approach (MTA-based) to directly estimate the individual hydrogen bond (HB) energies in molecular clusters. Application of this MTA-based method to large molecular clus

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e85a9d8ee7a4251827a0d1ced567f63
https://doi.org/10.1039/d2cp01663j

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Assessment of hydrogen bond strengths and cooperativity in self- and cross-associating cyclic (HF)m(H2O)n (m + n = 2 to 8) clusters

Autor: Deepak Patkar, Mini Bharati Ahirwar, Satya Prakash Shrivastava, Milind M. Deshmukh

Publikováno v: New Journal of Chemistry. 46:2368-2379

In this work, we investigated the strengths of various self- and cross-associating hydrogen bonds (HBs) in mixed hydrogen fluoride–water cyclic (HF)m(H2O)n (m + n = 2 to 8) clusters, employing a molecular tailoring approach (MTA)-based method.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0cf4a83969398178296a897e2ee98fcc
https://doi.org/10.1039/d1nj05431g

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One-pot C-C, C-N, and C-S bond construction for synthesis of 3-sulfenylindoles directly from unactivated anilines involving dual palladium catalysis and mechanistic insights from DFT

Autor: Sumit K. Rastogi, Richa Singh, Santosh Kumar, Abhishek Kumar Mishra, Mini Bharati Ahirwar, Milind M. Deshmukh, Arun K. Sinha, Ravindra Kumar

Publikováno v: Organicbiomolecular chemistry.

An efficient dual Pd-catalytic system was developed for one-pot synthesis of 3-sulfenylindoles via C–C, C–N and C–S bond construction directly from unactivated 2-iodo(NH)anilines under mild reaction conditions.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::995cfbbaaee15b60413736e931a4708f
https://pubmed.ncbi.nlm.nih.gov/36602157

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Unusually Large Hydrogen-Bond Cooperativity in Hydrogen Fluoride Clusters, (HF)n, n = 3 to 8, Revealed by the Molecular Tailoring Approach

Autor: Deepak Patkar, Milind M. Deshmukh, Mini Bharati Ahirwar, Shridhar R. Gadre

Publikováno v: The Journal of Physical Chemistry A. 125:8836-8845

In this work, our recently proposed molecular tailoring approach (MTA)-based method is employed for the evaluation of individual hydrogen-bond (HB) energies in linear (L) and cyclic (C) hydrogen fluoride clusters, (HF)n (n = 3 to 8). The estimated in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::09a7cfac353a37112fc45d3317763299
https://doi.org/10.1021/acs.jpca.1c06478

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Effect of the electronic structure on the robustness of ruthenium(ii) bis-phenanthroline compounds for photodissociation of the co-ligand: synthesis, structural characterization, and density functional theory study

Autor: Mini Bharati Ahirwar, Bikshandarkoil R. Srinivasan, Megha S. Deshpande, Milind M. Deshmukh, Sudesh M Morajkar

Publikováno v: New Journal of Chemistry. 45:5437-5451

Distorted octahedral ruthenium(II) bis-phenanthroline compounds of the type cis-[Ru(phen)2(L)2](PF6)2 (L = isoquinoline 1; phthalazine 2) were synthesized and their photochemistry was investigated. The photodissociation of the monodentate N-heterocyc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6e04dfaa71da8beae0abf3d89420663f
https://doi.org/10.1039/d0nj05921h

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