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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A Tug of War between the Self‐ and Cross‐associating Hydrogen Bonds in Neutral Ammonia‐Water Clusters: Energetic Insights by Molecular Tailoring Approach

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

Publikováno v: ChemPhysChem. 23

In the present work, the energies of various types of individual HBs observed in neutral (NH

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b725ce22368a1d26d51344c3a2d3603
https://doi.org/10.1002/cphc.202200476

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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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Appraisal of individual hydrogen bond strengths and cooperativity in ammonia clusters via a molecular tailoring approach

Autor: Mini Bharati Ahirwar, Deepak Patkar, Milind M. Deshmukh, Itee Yadav

Publikováno v: Physical Chemistry Chemical Physics. 23:17224-17231

In this work, we propose and test a method, based on the molecular tailoring approach (MTA), for the evaluation of individual hydrogen bond (HB) energies in ammonia (NH3)n clusters. This methodology was tested, in our earlier work, on water clusters.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e7ed45188485ef97ad0e93b6ae5cac13
https://doi.org/10.1039/d1cp02839a

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