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101.
Yafei Dai Sugata Chowdhury Estela Blaisten‐Barojas 《International journal of quantum chemistry》2011,111(10):2295-2305
First‐principles calculations are used to investigate the electronic properties of negatively charged n‐pyrrole oligomers with n = 2–18. Chains of neutral oligomers are bent, whereas the negatively charged oligomers become almost planar due to accumulation of negative charge at the end monomers. Isomers of short oligomers (n < 6) display negative electron affinity although the corresponding anions are energetically stable. For longer oligomers with n ≥ 6, the electron affinity is small and positive, slowly increasing with oligopyrrole length. Doping of 12‐pyrrole with lithium atoms shows that negative oxidation states are possible due to electron transfer from dopant to oligomer at locations close to dopant. These 12‐pyrrole regions support extra negative charge and exhibit a local structural change from benzenoid to quinoid structure in the C? C backbone conjugation. Comparison between neutral and doped polypyrrole (PPy) indicates that doped polymers displays a substantial depletion of the band gap energy and the appearance of dopant‐based bands in the gap for a 50% per monomer doping level. It is predicted that Li‐doped PPy is not metallic. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
102.
Chowdhury MH Lakowicz JR Ray K 《The journal of physical chemistry. C, Nanomaterials and interfaces》2011,115(15):7298-7308
We present a strategy for enhancing the intrinsic emission of the enzyme cofactors flavin adenine dinucleotide (FAD), flavin mononucleotide (FMN) and nicotinamide adenine dinucleotide (NADH). Ensemble studies show that silver island films (SIFs) are the optimal metal enhanced fluorescence (MEF) substrates for flavins and gave emission enhancements of over 10-fold for both FAD and FMN. A reduction in the lifetime of FAD and FMN on SIFs was also observed. Thermally evaporated aluminum films on quartz slides were found to be the optimal MEF substrate for NADH and gave a 5-fold increase in the emission intensity of NADH. We present finite-difference time-domain (FDTD) calculations that compute the enhancement in the radiated power emitting from an excited state dipole emitting in the wavelength range of NADH in close proximity to an aluminum nanoparticle, and a dipole emitting in the emission wavelength of flavins next to a silver nanoparticle. These calculations confirm that aluminum serves as the optimal MEF substrate for NADH and silver was the optimal MEF substrate for flavins. This is because the plasmon resonance properties of aluminum lie in the UV-blue regime and that of silver lie in the visible region. We also present the results of single molecule studies on FMN which show SIFs can both significantly enhance the intrinsic emission from single FMN molecules, significantly reduce their lifetimes and also significantly reduce FMN blinking. This is the first report of the observation of MEF from cofactors both at the ensemble and single molecule level. We hope this study will serve as a platform to encourage the future use of metallic nanostructures to study cofactors using their intrinsic fluorescence to directly monitor enzyme binding reactions without the need of extrinsic labeling of the molecules. 相似文献
103.
Pyrrole 2-carboxylic acid (PCA) shows dual emission (310 nm and 430 nm) in water on photo-excitation, which indicates that more than one species is in the excited state. This paper reports on the quantum chemical analysis of pyrrole 2-carboxylic acid (PCA) in the light of a possible excited state proton transfer. Dipole moment, excited state energy and findings in molecular orbital calculations (HOMO, LUMO) establish that PCA is a likely candidate for transfer of a proton from the pyrrole moiety to the C=O of carboxylic moiety (possible zwitterionic form) in the excited state. Overall, the computed predicted results of intramolecular and intermolecular excited state proton transfer corroborates the experimental results. 相似文献
104.
Timothy T. Ho Manisha Gupta Fatema Rezwana Chowdhury Zhijiang Chen Ying Yin Tsui 《Applied physics. B, Lasers and optics》2013,113(3):429-436
Here, we report the fabrication of diamond-like carbon (DLC) thin films using pulsed laser deposition (PLD). PLD is a well-established technique for deposition of high-quality DLC thin films. Carbon tape target was ablated using a KrF (248 nm, 25 ns, 20 Hz) excimer laser to deposit DLC films on soap-coated substrates. A laser fluence between 8.5 and 14 J/cm2 and a target to substrate distance of 10 cm was used. These films were then released from substrates to obtain freestanding DLC thin foils. Foil thicknesses from 20 to 200 nm were deposited using this technique to obtain freestanding targets of up to 1-inch square area. Typically, 100-nm-thick freestanding DLC films were characterized using different techniques such as AFM, XPS, and nano-indentation. AFM was used to obtain the film surface roughness of 9 nm rms of the released film. XPS was utilized to obtain 74 % sp2, 23 % sp3, and 3 % C–O bond components. Nano-indentation was used to characterize the film hardness of 10 GPa and Young’s modulus of 110 GPa. Damage threshold properties of the DLC foils were studied (1,064 nm, 6 ns) and found to be 7 × 1010 W/cm2 peak intensity for our best ultrathin DLC foils. 相似文献
105.
Vijaya S. Joshi Sanjoy K. Chowdhury Amitabha Sarkar 《Journal of Chemical Sciences》1995,107(4):447-458
Structural chemistry of organometallic complexes containing pyrazolederived polydentate ligands (without boron) has been reviewed
in the context of current results from this laboratory.
NCL Communication No. 6137 相似文献
106.
Effect of variation of dielectric constant on the magnetic field modulation of exciplex luminescence
The effect of variation of dielectric constant on the relative magnetic field effect in singlet luminescence has been studied
using a typical exciplex system at a saturating field. The study indicates strong specificity in the perturbation of the magnetic
field effect by alcoholic solvents. In contrast to alcohols where relative singlet magnetic field effect is of the order of
2% only, the magnetic field effect in non-alcoholic medium reaches as high as 9%. Moreover, dielectric constant variation
in alcohols yields curves which are distinctly different from those in non-alcoholic media. It turns out that this dependence
of magnetic field effect on dielectric constant is similar in all non-alcoholic solvent mixtures. An analytical study based
on Hong and Noolandi’s solution of Smoluchowski equation has been made. Derived expressions can interpret experimental curves
reasonably well. 相似文献
107.
108.
109.
We present a complete theoretical analysis of the periodic and non-periodic travelling waves in a diatomic chain model, in
the continuum limit by incorporating nonlinear sixth order polarization potential (φ6) at the anion site. We have formulated a nonlinear lattice dynamical theory in which various energy curves are obtained for
different types and magnitudes of the core-shell force constants. For periodic solutions, we have obtained two types of commensurate
wave amplitudes which propagate in the opposite direction with respect to each other. For nonperiodic solutions, we have obtained
various travelling excitations such as kink, antikink, excitons etc. for different values of the mass ratio and velocity parameter.
The dipole moment per unit charge for SrTiO3 has been calculated and it is found that the nonlinear excitations in this model carry large amount of energy as compared
to those obtained from harmonic and anharmonic optical phonons in the φ4-polarizable model. 相似文献
110.
Swapan K. Chowdhury Stephen D. Cameron Donald M. Cox Krzysztof Kniaz Robert A. Strongin Maria A. Cichy John E. Fischer Amos B. Smith 《Journal of mass spectrometry : JMS》1993,28(8):860-866
Electron-capture negative ion chemical ionization (EC-NICI) and field desorption (FD) mass spectrometric techniques were utilized to examine polyfluorinated C60. Two different samples from the same preparation, one prior to sublimation and the other sublimed material, were investigated. From the raw non-sublimed product in EC-NCI six series of ions corresponding to different numbers of attached oxygen atoms were obtained, which are represented by the formula [C60F2nOm]?, where n ranged from 0 to 30 and m from 0 to 5. The sublimed material in EC-NICI produced the same six series of ions with up to 48 fluorine atoms attached to C60. The field desorption of the same sample produced similar results, but the signal-to-noise ratios of the spectra were low. Both samples, in the two different techniques examined, yielded C60F60 ions with only an even number of fluorine atoms attached. The present investigation, for the first time, provides direct experimental evidence for the existence of higher fluorinated C60 up to C60F60 and multiple oxides of polyfluoro-C60 with up to five oxygen atoms attached. 相似文献