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ChandranHaridas. Research Signpost, Trivandrum, IndiaStructure of polyatomic molecules and clusters

Chakraborty, Shamik (2011)

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, ...

Zero kinetic energy photoelectron spectroscopic investigations of hydroquinone isomers

Chakraborty, Shamik (IISC, 2005-12)

In this paper, we characterize the vibrational levels of the cis and trans isomers of hydroquinone (HYQ) cations and determine their adiabatic ionization potentials (IP) using zero kinetic energy (ZEKE) photoelectron ...

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 ...

Zero kinetic energy spectroscopy of hydroquinone-water (1:1) complex: A probe for conformer assignment

Chakraborty, Shamik (AIP, 2007-09-28)

Zero kinetic energy (ZEKE) photoelectron spectroscopy of the hydroquinone-water (HQW) complex was carried out to characterize its 𝑆1-𝑆0 resonantly enhanced multiphoton ionization (REMPI) spectrum in terms of the cis and ...

Spectroscopic characterization of 1,2,4,5-tetracyanobenzene

Chakraborty, Shamik (Elsiever, 2008-07-20)

In this Letter, we characterize the vibrational levels of 1,2,4,5-tetracyanobenzene (TCNB) in the electronic ground and first excited states by dispersed fluorescence and laser induced fluorescence spectroscopy. The ...

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 ...

Protonated Benzene Dimer: An Experimental and Ab Initio Study

Chakraborty, Shamik (ACS, 2009-07-21)

The excitation spectrum of the protonated benzene dimer has been recorded in the 415−600 nm wavelength range. In contrast to the neutral iso-electronic benzene dimer, its absorption spectrum extends in the visible spectral ...

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 ...

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 ...

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 ...

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 ...

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 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. ...

Photoisomerization within a novel synthesized photoswitchable dyad: Experimental and theoretical approaches

Chakraborty, Shamik (Springer, 2013-06)

Photoswitchable characteristics of a novel dyad, 1-(4-chloro-phenyl)-3-(1-methoxy-3,4-dihydro-naphthalen-2-yl)propenone (MNCADH) have been investigated both experimentally and theoretically. In the ground state MNCADH is ...

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 ...

Millimeterwave rotational spectrum and theoretical calculations of cis-propionic acid

Chakraborty, Shamik (Elsiever, 2015-01)

The millimeterwave rotational spectra of the cis conformer of propionic acid (C3H6O2) have been investigated in the ground vibrational state in the frequency range of 80.0–100.0 GHz. Many high J and K−1 (Jmax = 50, K−1 = ...

Substituent effect in Osingle bondH⋯Se hydrogen bond—Density Functional Theory study of para-substituted phenol–SeH2 complexes

Chakraborty, Shamik (Elsiever, 2015-02-16)

Complexes between para-substituted phenol and SeH2 are characterized in the electronic ground state by B3LYP, B3PW91, and wB97xD levels of calculations using 6-311++G(3df,3pd) basis set. Various substituents (single bondNH2, ...

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 ...

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. ...

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