BITS Faculty Publications: Recent submissions

Now showing items 1761-1780 of 10939

An Exploration of the Hydrogen Bond Donor Ability of Ammonia

Chakraborty, Shamik (Wiley, 2023-07)

Ammonia is an important molecule due to its wide use in the fertiliser industry. It is also used in aminolysis reactions. Theoretical studies of the reaction mechanism predict that in reactive complexes and transition ...
Novel intermolecular C–H Se hydrogen bond interaction: a matrix isolation infrared spectroscopic study

Chakraborty, Shamik (Springer, 2024-02)

Understanding the nature of selenium centred hydrogen bond is a growing field of research. Intermolecular hydrogen bond has not yet been investigated experimentally in aromatic molecules. The current work aims at understanding ...
Presenting a new fluorescent probe, methyl(10-phenylphenanthren-9-yl)sulfane sensitive to the polarity and rigidity of the microenvironment: applications toward microheterogeneous systems

Murugesan, Sankaranarayanan; Chakraborty, Shamik (RSC, 2024)

A molecule, methyl(10-phenylphenanthren-9-yl)sulfane (MPPS), with a straightforward structure, has been synthesized, characterized, and explored as a new fluorescent probe for microheterogeneous systems. The photophysical ...
Importance of the Nature of Acidic Sites of Different Aluminosilicates on Fixation of Carbon Dioxide with Styrene Oxide

Ray, Saumi (Wiley, 2023-03)

The nature of acidic sites in commercially available aluminosilicates, zeolite Na−Y, zeolite NH4+-ZSM-5, and as-synthesized Al-MCM-41 have been investigated by employing them as catalysts for capturing CO2 by styrene oxide. ...
Characterization of a Zeolite-Y-Encapsulated Zn(II)Salmphen Complex with Targeted Anticancer Property

Chowdhury, Shibasish; Ray, Saumi (ACS, 2023-11)

Resistance and severe side effects of classical chemotherapeutic drugs are major challenges to cancer therapy. New therapeutic agents and combination therapy are considered potential solutions that enhance the efficacy of ...
CO2 to Cyclic Carbonate: A Mechanistic Insight of a Benign Route Using Zinc(II) Salophen Complexes

Ray, Saumi (Wiley, 2023-12)

Zinc(II) Schiff base complexes with different substituents at 5, 5’ positions have been synthesized to study the effect of the electronic environment of the metal towards the cycloaddition reaction between CO2 and epoxide. ...
Validation of Hammett’s Linear Free Energy Relationship Through an Unconventional Approach

Roy, Ram Kinkar (ACS, 2020)

The present study tries to validate Hammett’s linear free energy relationship through an unconventional approach based on the density functional reactivity theory (DFRT). A kinetic energy component [ΔEB(A)], derived from ...
Hammett constants from density functional calculations: charge transfer and perturbations

Roy, Ram Kinkar (Springer, 2022-01)

Thermodynamic and kinetic components of density functional reactivity theory -based stabilization energies between interacting electron acceptors and electron donors are evaluated with and without taking into account ...
Components of density functional reactivity theory-based stabilization energy: descriptors for thermodynamic and kinetic reactivity

Roy, Ram Kinkar (Elsevier, 2023)

Density Functional Reactivity Theory (DFRT) based global (i.e., for the whole chemical system) descriptors are used to explain various types of chemical interactions in this chapter. Some formal developments as well as ...
Development of a Multifunctional Aggregation-Induced Emission-Active White Light-Emissive Organic Sensor: A Combined Theoretical and Experimental Approach

Laskar, Inamur Rahaman; Roy, Ram Kinkar (ACS, 2022-07)

A far-red to near-infrared (NIR) “aggregation-enhanced emission” (AEE)-active donor–acceptor (D–A)-type probe (denoted as IMZ-CN) is designed and synthesized. The probe IMZ-CN is designed rationally using the quantum ...
Screening the Band Shape of Molecules by Optimal Tuning of Range-Separated Hybrid Functional with TD-DFT: A Molecular Designing Approach

Roy, Ram Kinkar (ACS, 2022-08)

In the present article we have demonstrated the effectiveness of optimally tuned range-separated hybrid (RSH) functional to determine the electronic transitions from two fluorophore moieties (blue and yellow/orange) within ...
Synthesis, Antibacterial Evaluation, and Computational Studies of a Diverse Set of Linezolid Conjugates

Sakhuja, Rajeev (MDPI, 2022)

The development of new antibiotics to treat multidrug-resistant (MDR) bacteria or possess broad-spectrum activity is one of the challenging tasks. Unfortunately, there are not many new antibiotics in clinical trials. So, ...
Regiodivergent Synthesis of Cinnoline-Fused Indazolones through Pd-Catalyzed Annulation of 1-Arylindazolones with Allenoates

Sakhuja, Rajeev (ACS, 2022-01)

A tender-hearted Pd(II)-catalyzed C–H activation of 1-arylindazolones followed by an oxidative [4 + 2] annulation reaction has been accomplished, engaging allenoates as annulating partners. Using this strategy, two different ...
Development of Isatin-Based Schiff Bases Targeting VEGFR-2 Inhibition: Synthesis, Characterization, Antiproliferative Properties, and QSAR Studies

Sakhuja, Rajeev (Wiley, 2022-05)

Three sets of isatin-based Schiff bases were synthesized utilizing the molecular hybridization approach. Some of the synthesized Schiff bases show significant to moderate antiproliferative properties against MCF7 (breast), ...
Ruthenium-catalyzed (spiro)annulation of N-aryl-2,3-dihydrophthalazine-1,4-diones with quinones to access pentacyclic spiro-indazolones and fused-cinnolines

Sakhuja, Rajeev (RSC, 2022)

Ru(II)-catalyzed strategies were developed for the [4 + 1] and [4 + 2] oxidative coupling between N-aryl-2,3-dihydrophthalazine-1,4-diones and 1,4-benzoquinones, achieving spiro-indazolones and fused-cinnolines, respectively. ...
Rhodium-Catalyzed Annulation of Vinylated Tyrosines with Internal Alkynes to Access Oxepine-Mounted Unnatural Tyrosines and Its Peptide Late Stage Functionalization

Sakhuja, Rajeev (ACS, 2022-09)

A Rh(III)-catalyzed [5+2] annulation of vinyl tyrosines with symmetrical and unsymmetrical internal alkynes was achieved, furnishing a series of oxepine-mounted tyrosine-based unnatural amino acids. In addition, the chemical ...
Spin–flip equation-of-motion coupled cluster method with singles, doubles and (full) triples: computational implementation and some pilot applications

Manohar, Prashant Uday (RSC, 2024-07)

We present our computational implementation of the spin–flip (SF) equation-of-motion (EOM) coupled-cluster (CC) method with singles, doubles, and (full) triples (SDT) within Q-CHEM. The inclusion of triples not only enhances ...
Doping of MoS2 by “Cu” and “V”: An Efficient Strategy for the Enhancement of Hydrogen Evolution Activity

Basu, Mrinmoyee; Pande, Surojit (ACS, 2021-04)

To replace Pt-based compounds in the electrocatalytic hydrogen evolution reaction (HER), MoS2 has already been established as an efficient catalyst. The electrocatalytic activity of MoS2 is further improved by tuning the ...
CdIn2.2Sy Nanosheet-Based Photoanodes for Photoelectrochemical Water Splitting

Basu, Mrinmoyee (ACS, 2022-06)

Photoelectrochemical water splitting is a greener approach to produce hydrogen (H2) as an efficient chemical fuel for the future with high energy density. However, it is extremely challenging to develop suitable semiconductor ...
Nanosheets of In2S3/S-C3N4-Dots for Solar Water-Splitting in Saline Water

Basu, Mrinmoyee (ACS, 2022-10)

Hydrogen generation from splitting of water under the photoelectrochemical (PEC) pathway is considered as the most promising strategy for covering the upcoming fuel crisis by taking care of all environmental issues. In ...

Now showing items 1761-1780 of 10939

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