Juhi Dutta

Homi Bhabha National Institute

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Himansu S. Biswal

National Institute of Science Education and Research

Subhrakant Jena

Homi Bhabha National Institute

Kiran Devi Tulsiyan

Homi Bhabha National Institute

Dipak Kumar Sahoo

Woxsen School of Business

Jigyansa Sahoo

National Institute of Technology Rourkela

Jeetendra Panda

National Institute of Technology Rourkela

Gokarneswar Sahoo

National Institute of Technology Rourkela

Chinmay Routray

Indian Institute of Technology Kanpur

Akshay Kumar Sahu

Homi Bhabha National Institute

Panisha Nayak

National Institute of Science Education and Research

Cooperative Institutions

National Institute of Science Education and Research

Homi Bhabha National Institute

Academy of Scientific and Innovative Research

Institute of Minerals and Materials Technology

National Institute of Technology Rourkela

Manipal Academy of Higher Education

All India Institute of Medical Sciences

Institute of Post Graduate Medical Education and Research

North Bengal Medical College and Hospital

Indian Institute of Technology Hyderabad

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Breaking the Trend: Insight into Unforeseen Reactivity of Alkynes in Cobalt-Catalyzed Weak Chelation-Assisted Regioselective C(4)–H Functionalization of 3-Pivaloyl Indole

ACS Catalysis (2021)

Shyam Kumar Banjare Tanmayee Nanda Bedadyuti Vedvyas Pati Gopal Krushna Das Adhikari Juhi Dutta

Unique reactivity of diphenylacetylene has been uncovered through weak chelation-assisted cobalt-catalyzed regioselective C(4)–H activation of 3-pivolyl indole. α-Hydroxy ketone and α,β-unsaturated ketone derivatives have been synthesized in good yields from indole and alkynes. Notably, the indole C(4)–H-functionalized α,β-unsaturated ketone product was obtained with high stereo- and regioselectivity simply by changing the coupling partner from symmetrical alkynes to unsymmetrical aromatic-aliphatic alkynes. Most importantly, trifluoroethanol acts as a sole source of water for this conversion. Quantitative detection of bis(2,2,2-trifluoroethyl) ether from dry trifluoroethanol through 19F NMR and LCMS studies indirectly confirms the in situ formation of water. A six-membered cobaltacycle intermediate was detected in HRMS, and also, this was further confirmed by the quantum mechanical calculations, which accounts for the highly regioselective C(4)–H functionalization.

Reactivity

Surface Modification

10.1021/acscatal.1c02689

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Citations (22)

Non-covalent interactions with inverted carbon: a carbo-hydrogen bond or a new type of hydrogen bond?

Physical Chemistry Chemical Physics (2020)

Juhi Dutta Dipak Kumar Sahoo Subhrakant Jena Kiran Devi Tulsiyan Himansu S. Biswal

In contrast to the conventional and non-conventional non-covalent interactions (NCIs) such as hydrogen bond and carbon bond, a bidirectional NCI without π- and/or lone pair(s) of electrons has never been reckoned until the present report, which confirms that this type of NCI can be possible with the involvement of mostly σ-electrons. This newly discovered NCI can be coined as carbo-hydrogen bond (CH-bond) based on its resemblances with both carbon bond (C-bond) and hydrogen bond (H-bond) or Ci:::H interaction. A detailed crystal structure analysis of 5-cyano-1,3-dehydroadamantane, which contains inverted carbon atoms (Ci) and Ci-Ci σ-bond, gave us the opportunity to unveil the very first existence of the Ci:::H interaction. With the aid of several quantum chemical calculations, we came to the conclusion that molecules carrying Ci-Ci σ-bonds are capable of forming CH-bonds with main group hydrides through the σCi-Ci → σ*X-H (H-bond) and σX-H → σ*Ci-Ci (C-bond) orbital interactions. The interaction energy can be as much as -31.27 kJ mol-1, which is comparable to that of the water dimer and it is also one of the prominent attractive forces that hold the molecules together in the crystal structure, can be responsible for the enzymatic activity of cytochrome P411-E10 and the formation of non-covalent organic framework (NCOF) with trigonal and tetragonal CH-bond connectors.

Triple bond

Sextuple bond

Low-barrier hydrogen bond

Single bond

Carbon fibers

Carbon–hydrogen bond activation

10.1039/d0cp00330a

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Citations (24)

Investigation of the Nature of Intermolecular Interactions in Tetra(thiocyanato)corrolato-Ag(III) Complexes: Agostic or Hydrogen Bonded?

Inorganic Chemistry (2022)

Kasturi Sahu Juhi Dutta Srimoy Nayak Panisha Nayak Himansu S. Biswal

Tetra(thiocyanato)corrolato-Ag(III) complexes presented here constitute a new class of metallo-corrole complexes. The spectroscopic properties of these complexes are quite unusual and interesting. For example, the absorption spectra of these β-substituted corrolato-Ag(III) complexes are very different from those of the β-unsubstituted corrolato-Ag(III) derivatives. Single-crystal XRD analysis of a representative tetra(thiocyanato)corrolato-Ag(III) derivative reveals C-H···Ag interactions. The C-H···Ag interactions are rarely demonstrated in the crystal lattice of a discrete coordination/organometallic compound. Optimization of the hydrogen positions of the crystal structure discloses the geometrical parameters of the said interaction as a Ag···H distance of 2.597 Å and ∠C-H···Ag of 109.62°. The natural bond orbital analysis provides information about the donor-acceptor orbitals involved in the interactions and their interaction energies. It was observed that the σC-H orbital overlaps with the vacant d-orbital of Ag with an interaction energy of 17.93 kJ/mol. The filled d-orbital of Ag overlaps with the σ*C-H orbital with an interaction energy of 4.79 kJ/mol. The highlights of this work are that the H···Ag distance is outside of the distance range for the typical agostic interaction but fitted with the weak H-bond distance. However, the ∠C-H···Ag angle is within the range of the agostic interaction. Both crystallographic data and electronic structure calculations reveal that these kinds of intermolecular interactions in square-planar d8 Ag(III) complexes are intermediate in nature. Thus, they cannot be categorically called either hydrogen bonding or agostic interaction.

Agostic interaction

Acceptor

10.1021/acs.inorgchem.2c00353

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Citations (7)

CCDC 2132565: Experimental Crystal Structure Determination

The Cambridge Structural Database (2022)

Kasturi Sahu Juhi Dutta Srimoy Nayak Panisha Nayak Himansu S. Biswal

10.5517/ccdc.csd.cc29l3fg

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Biophysical interaction between self-assembled branched DNA nanostructures with bovine serum albumin and bovine liver catalase

International Journal of Biological Macromolecules (2021)

Bineeth Baral Juhi Dutta Umakanta Subudhi

BDNA test

Bovine serum albumin

Membrane biology

10.1016/j.ijbiomac.2021.02.095

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Citations (21)

Hydrogen Bonding Directed Reversal of ¹³C NMR Chemical Shielding

Angewandte Chemie International Edition (2022)

Subhrakant Jena Chinmay Routray Juhi Dutta Himansu S. Biswal

Abstract The deshielding or downfield 13 C NMR chemical shift of amide carbonyl carbon upon H‐bonding is a widely observed phenomenon. This downfield shift is commonly used as a spectroscopic ruler for H‐bonding. However, the very first observation of an upfield 13 C NMR of thiocarbonyl carbon in thioamides upon H‐bonding encouraged us to explore the physical origin of the reversal of 13 C NMR chemical shielding. Careful NMR analysis shows that sulfur and selenium‐centered H‐bonds (S/SeCHBs) induce a shielding effect on the 13 C C=S(Se) while changing from amides to thioamides or selenoamides. In addition, natural chemical shielding (NCS) analysis shows that the σ 11 and σ 22 components of the isotropic shielding tensor (σ) have a crucial role in this unusual shielding.

10.1002/anie.202207521

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Citations (15)

Intermolecular noncovalent interactions with carbon in solution

Chemical Science (2022)

Juhi Dutta Chinmay Routray Shalini Pandey Himansu S. Biswal

One of the most familiar carbon-centered noncovalent interactions (NCIs) involving an antibonding π*-orbital situated at the Bürgi-Dunitz angle from the electron donor, mostly lone pairs of electrons, is known as n → π* interactions, and if it involves a σ* orbital in a linear fashion, then it is known as the carbon bond. These NCIs can be intra- or inter-molecular and are usually weak in strength but have a paramount effect on the structure and function of small-molecular crystals and proteins. Surprisingly, the experimental evidence of such interactions in the solution phase is scarce. It is even difficult to determine the interaction energy in the solution. Using NMR spectroscopy aided with molecular dynamics (MD) simulation and high-level quantum mechanical calculations, herein we provide the experimental evidence of intermolecular carbon-centered NCIs in solution. The challenge was to find appropriate heterodimers that could sustain room temperature thermal energy and collisions from the solvent molecules. However, after several trial model compounds, the pyridine-N-oxide:dimethyltetracyanocyclopropane (PNO-DMTCCP) complex was found to be a good candidate for the investigation. NBO analyses show that the PNO:DMTCCP complex is stabilized mainly by intermolecular n → π* interaction when a weaker carbon bond gives extra stability to the complex. From the NMR study, it is observed that the NCIs between DMTCCP and PNO are enthalpy driven with an enthalpy change of -28.12 kJ mol-1 and dimerization energy of ∼-38 kJ mol-1 is comparable to the binding energies of a conventional hydrogen-bonded dimer. This study opens up a new strategy to investigate weak intermolecular interactions such as n → π* interaction and carbon bonds in the solution phase.

Intermolecular interaction

Non-covalent interactions

Energetics

Carbon fibers

10.1039/d2sc05431k

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Citations (7)

Spectroscopic and Computational Study of the Organocatalytic Umpolung of Bromocations: An Accelerated Stereoselective Dibromination Protocol**

Chemistry - A European Journal (2023)

Jeetendra Panda Jigyansa Sahoo Juhi Dutta Himansu S. Biswal Gokarneswar Sahoo

Herein, organocatalytically achieved polarity reversal of cationic bromine is presented. The proven bromocation source N-bromosuccinimide (NBS) was converted to a superior bromoanion reagent by H/Br exchange with a secondary amine, substantiated with spectroscopic and computational evidence. The concept has further been used in a successfully accelerated organocatalyzed dibromination of olefins in a non-hazardous, commercially viable process with a wide range of substrate scope. The reactivity of key entities observed through NMR kinetics and reaction acceleration using only 10 mol % of catalyst account for its major success. The nucleophilicity of the bromoanion was found to be superior in comparison to other nucleophiles such as MeOH and H2 O also the protocol dominates over the competing allylic bromination reaction.

Umpolung

Reactivity

Cationic polymerization

Cinchona

10.1002/chem.202300675

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Citations (1)

Hydrogen Bonding Directed Reversal of ¹³C NMR Chemical Shielding

Angewandte Chemie (2022)

Subhrakant Jena Chinmay Routray Juhi Dutta Himansu S. Biswal

Amide

Chemical shift

Shielding effect

Proton NMR

10.1002/ange.202207521

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Citations (3)

Spectroscopic and Computational Study of Organocatalytic Umpolung of Bromocations: An Accelerated Stereoselective Dibromination Protocol

Jeetendra Panda Jigyansa Sahoo Juhi Dutta Himansu S. Biswal Gokarneswar Sahoo

Herein, the reversal of polarity of cationic bromine, organocatalytically, is presented. NBS, a proven bromocation source was converted to a superior bromoanion reagent by H/Br exchange with a secondary amine, substantiated with spectroscopic and computational evidences. The concept has further been used in a successful accelerated organocatalyzed dibromination of olefins, in a non-hazardous, commercially viable process with a wide substrate scope. The reactivity of key entities has been observed through NMR kinetics and reaction acceleration using 10 mol% of catalyst loading accounts for its major success. The nucleophilicity of the bromoanion was found to be superior in comparison to other nucleophiles such as MeOH, H2O etc. and the protocol dominates over competing allylic bromination reaction.

Umpolung

Reactivity

Cationic polymerization

Cinchona

10.26434/chemrxiv-2023-dmfqh

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