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Browsing BITS Faculty Publications by Author "Chakraborty, Shamik"

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Aggregation induced phosphorescence’ active iridium(iii) complexes for integrated sensing and inhibition of bacterial growth in aqueous solution

Panwar, Jitendra; Laskar, Inamur Rajaman; Chakraborty, Shamik (RSC, 2015)

The present study attempts to develop a sensitive method to utilize ‘aggregation induced phosphorescence (AIP)’ active iridium(III) complexes as potential agents for “integrated” sensing and inhibition of bacterial growth ...
ChandranHaridas. Research Signpost, Trivandrum, IndiaStructure of polyatomic molecules and clusters

Chakraborty, Shamik (2011)
Competition between the hydrogen bond and the halogen bond in a [CH3OH–CCl4] complex: a matrix isolation IR spectroscopy and computational study

Chakraborty, Shamik; Chakraborty, Amrita (RSC, 2020)

Methanol (CH3OH) is the simplest alcohol and carbon tetrachloride (CCl4) is widely used as a solvent in the chemical industry. CH3OH and CCl4 are both important volatile substances in the atmosphere and CCl4 is an important ...
Computational study of red- and blue-shifted Csingle bondH⋯Se hydrogen bond in Q3Csingle bondH⋯SeH2 (Q = Cl, F, H) complexes

Chakraborty, Shamik (Elsiever, 2018-01)

This work presents Csingle bondH⋯Se hydrogen bonding interaction at the MP2 level of theory. The system Q3Csingle bondH⋯SeH2 (Q = Cl, F, and H) provides an opportunity to investigate red- and blue-shifted hydrogen bonds. ...
Effect of ionic charge on O H⋯Se hydrogen bond: A computational study

Chakraborty, Shamik; Chakraborty, Amrita (Elsiever, 2017-02-15)

Complexes between para-substituted cationic phenol and SeH2 have been investigated in electronic ground state at the B3LYP, B3PW91, and ωB97xD levels of theory using 6-311++G(3df,3pd) basis set. Various electron-donating ...
Electronic and vibrational spectra of protonated benzaldehyde-water clusters, [BZ-(H2O)n≤5]H+: Evidence for ground-state proton transfer to solvent for n ≥ 3

Chakraborty, Shamik (AIP, 2014-02-17)

Vibrational and electronic photodissociation spectra of mass-selected protonated benzaldehyde-(water)n clusters, [BZ-(H2O)n]H+ with n ≤ 5, are analyzed by quantum chemical calculations to determine the protonation site in ...
Electronic substituent effect on Se-H⋯N hydrogen bond: A computational study of para-substituted pyridine-SeH2 complexes

Chakraborty, Shamik; Chakraborty, Amrita (Elsiever, 2019)

Complexes between para-substituted pyridine and SeH2 have been investigated at the MP2/aug-cc-pVTZ level. Various electron donating and withdrawing substituents (-NH2, -OH, -CH3, -H, -F, -Cl, -CN, and -NO2) are chosen in ...
Ethanol monomer revisited: Thermal isomerisation between anti and gauche conformers in Ar and N2 matrix

Chakraborty, Shamik; Chakraborty, Amrita (Elsiever, 2020-09-01)

The anti-gauche conformational distribution of ethanol has been investigated using the and symmetric stretching infrared spectra in argon and nitrogen matrix. The dipole moment of the gauche conformer is higher compared ...
Experimental and theoretical investigation of ground state intramolecular proton transfer (GSIPT) in salicylideneaniline Schiff base derivatives in polar protic medium

Chakraborty, Shamik; Chakraborty, Amrita (Elsiever, 2020-01-15)

Ground state intramolecular proton transfer process has been comprehensively investigated in three salicylideneaniline Schiff base derivatives (SB1, SB2, and SB3) using experimental and theoretical methods. It has been ...
Experimental evidence of O–H—S hydrogen bonding in supersonic jet

Chakraborty, Shamik (AIP, 2008-10-13)

Experimental evidence is presented for the O–H—S hydrogen bonding in the complexes of simple model compounds of methionine (dimethyl sulphide) and tyrosine (phenol, 𝑝-cresol, and 2-naphthol). The complexes were formed in ...
Gas phase IR spectra of tri-peptide Z-Pro-Leu-Gly: Effect of C-terminal amide capping on secondary structure

Chakraborty, Shamik (Elsiever, 2012-04-02)

Three-residue peptides capped with benzyloxycarbonyl (Z-) group, Z-Pro-Leu-Gly–NH2 and Z-Pro-Leu-Gly–OH, are investigated by infrared (IR) spectroscopy, using supersonic-jet laser desorption technique, in the N–H and O–H ...
Gas Phase Spectroscopic Studies of Hydroquinone Dimer

Chakraborty, Shamik (ACS, 2004-09-23)

Hydroquinone is one of the molecules that forms organic inclusion compounds, which have a wide range of commercial and technological applications. A lot of work has been done on this important molecule in the solid phase, ...
Gas-phase spectroscopy and anharmonic vibrational analysis of the 3-residue peptide Z-Pro-Leu-Gly-NH2 by the laser desorption supersonic jet technique

Chakraborty, Shamik (Elsiever, 2013-06-20)

The electronic excitation and infrared (IR) spectra of a capped tri-peptide, Z-PLG-NH2 (Z = benzyloxycarbonyl, P = Pro, L = Leu, G = Gly), were measured in the gas phase by using the laser desorption supersonic jet technique. ...
Gas-Phase Spectroscopy of Synephrine by Laser Desorption Supersonic Jet Technique

Chakraborty, Shamik (ACS, 2011-08-06)

In our previous work, we found that synephrine has six conformers in the gas phase, while adrenaline, which is a catecholamine and has the same side chain as synephrine, has been reported to have only two conformers. To ...
Identification of two conformers of 5-indanol in a supersonic free jet

Chakraborty, Shamik (Elsiever, 2007-07-06)

Two conformational isomers of 5-indanol have been identified in a supersonic jet expansion and their S0 ↔ S1 vibronic spectra have been investigated using laser induced fluorescence excitation, dispersed fluorescence and ...
Infrared and electronic spectra of microhydrated para-dichlorobenzene cluster cations

Chakraborty, Shamik (Elsiever, 2010-01)

Microhydrated para-dichlorobenzene cation clusters, pDCB+single bond(H2O)n with n = 1 and 2, were characterised in the electronic ground state by infrared photodissociation spectroscopy in the O–H and C–H stretch ranges ...
Infrared spectra and quantum chemical characterization of weakly bound clusters of the benzoyl cation with Ar and H2O

Chakraborty, Shamik (RSC, 2010)

Weakly-bound clusters of the closed-shell benzoyl cation (C6H5CO+, PhCO+) with Ar and H2O are investigated by infrared (IR) spectroscopy, mass spectrometry, and quantum chemical calculations in order to characterize the ...
Infrared Spectrum of the Ag+–(Pyridine)2 Ionic Complex: Probing Interactions in Artificial Metal-Mediated Base Pairing

Chakraborty, Shamik (Wiley, 2011-03-25)

The isolated pyridine–Ag+–pyridine unit (PyAg+Py) is employed as a model system to characterize the recently observed Ag+-mediated base pairing in DNA oligonucleotides at the molecular level. The structure and infrared ...
IR spectra of protonated benzaldehyde clusters, C7H7O+–Ln (L=Ar,N2;n≤2): Ion-ligand binding motifs of the cis and trans oxonium isomers

Chakraborty, Shamik (AIP, 2010-07-28)

Infrared photodissociation (IRPD) spectra of mass-selected protonated benzaldehyde (C7H7O+,BZH+) and its weakly bound clusters with Ar and N2 produced in an electron impact source are recorded in the C–H and O–H stretch ...
IR Spectrum and Structure of the Phenyl Cation

Chakraborty, Shamik (Wiley, 2010-11-29)

The IR spectrum of the phenyl cation, c-C6H5+, has been derived by resonant IR photodissociation of weakly bound C6H5+⋅Ar clusters (see picture). The analysis provides the first spectroscopic characterization of this ...

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