@article {2478, title = {Characterization of transient molecular vibration excited with shaped femtosecond pulses}, journal = {Journal of Chemical Physics}, volume = {130}, number = {23}, year = {2009}, note = {ISI Document Delivery No.: 460DETimes Cited: 0Cited Reference Count: 15Konorov, Stanislav O. Xu, Xiaoji G. Hepburn, John W. Milner, Valery}, month = {Jun}, pages = {5}, type = {Article}, abstract = {We study vibrational dynamics of molecules interacting with spectrally shaped broadband laser pulses. After performing a single measurement based on cross-correlation frequency resolved optical gating of molecular vibration, complete evolution of the complex-valued quantum coherence between the vibrational states is reconstructed with variable time and frequency resolution. The ability to change the resolution in the analysis of the transient molecular dynamics without repeating the experiment or changing experimental parameters is useful in designing and understanding various schemes of controlling quantum states of molecules.}, keywords = {COHERENT, coherent transients, diffraction gratings, laser beams, molecule-photon collisions, optical, quantum optics, quantum theory, RAMAN-SPECTROSCOPY, vibrational states}, isbn = {0021-9606}, url = {://000267166200038}, author = {Konorov, S. O. and Xu, X. J. G. and Hepburn, J. W. and Milner, V.} } @article {2502, title = {Near-Infrared Absorbing Azo Dyes: Synthesis and X-ray Crystallographic and Spectral Characterization of Monoazopyrroles, Bisazopyrroles, and a Boron-Azopyrrole Complex}, journal = {Journal of Organic Chemistry}, volume = {74}, number = {15}, year = {2009}, note = {ISI Document Delivery No.: 476XOTimes Cited: 5Cited Reference Count: 69Li, Yan Patrick, Brian O. Dolphin, David}, month = {Aug}, pages = {5237-5243}, type = {Article}, abstract = {Symmetric 2,5-bisazopyrroles 2(a-d) were synthesized by a one-step reaction of substituted phenyl diazonium salts [R{\textquoteright}(Ph)N2+Cl-] [a, R{\textquoteright}= 4-N(CH3)(2); b, R{\textquoteright} = 2OH; c, R{\textquoteright} = 2-CO2H; d, R{\textquoteright} = 4-NO2] with pyrrole under basic conditions. Asymmetric 2,5-bisazopyrroles 3(a-d) were synthesized by reacting substituted phenyl diazonium salts [R {\textquoteright}{\textquoteright}(Ph)N2+Cl-] (a, R {\textquoteright}{\textquoteright} = 4-OCH3; b, R {\textquoteright}{\textquoteright} = H; c, R {\textquoteright}{\textquoteright} = 4-Br; d, R {\textquoteright}{\textquoteright} = 4-NO2) with 2-(4-dimethylaminophenylazo)-1H-pyrrole (1a) under the same conditions. The reactions of 2a with boron trifluoride and iodomethane provided a BF2-azopyrrole complex of 1H-pyrrolo[2,1-c]-1,2,4,5-boratriazole (4) and 2,5-bisazo-1-methylpyrrole 5. X-ray crystallographic and spectral analysis of la, 2a, 2b, and 4 showed that la has three crystal forms: 1a(I), 1a(II), and 1a(III), the latter two bearing a bicyclic ring system formed via intermolecular hydrogen bonding. Complex 4 was found to be the most planar due to a rigid trans-azo configuration and has the longest N=N bond distances (1.322 and 1.300 angstrom) and wavelength of maximum absorption (754 nm). The N=N bond distances increase in the sequence of monoazopyrrole [1a(1): 1,253 angstrom], bisazopyrrole (2a: 1.283 angstrom), bisazopyrrole with intramolecular hydrogen bonding (2b: 1,293 and 1.293 angstrom), and the BF2-azopyrrole complex. Their maximum absorptions shift bathochromically in the sequence of monoazopyrrole (1a: 443 nm), bisazopyrroles [2(a-d), 3(a-d), 5: 486-615 nm), and the BF2-azopyrrole complex. These results are important for the design of near-infrared absorbing azo dyes and suggest an efficient path for the preparation of near-infrared absorbing azo dyes by effectively enhancing pi-electron delocalization.}, keywords = {C-13 NMR, CI-DISPERSE-ORANGE-29, CRYSTAL-STRUCTURE, DERIVATIVES, DISAZO DYES, HETEROCYCLIC DIAZO COMPONENTS, INTRAMOLECULAR PROTON-TRANSFER, NONLINEARITIES, optical, PHOTODYNAMIC THERAPY, SOLID-STATE}, isbn = {0022-3263}, url = {://000268480300014}, author = {Li, Y. and Patrick, B. O. and Dolphin, D.} } @article {4659, title = {Measurement of some small-molecule and peptide neurotransmitters in-vitro using a fiber-optic probe with pulsed ultraviolet resonance Raman spectroscopy}, journal = {Journal of Neuroscience Methods}, volume = {92}, number = {1-2}, year = {1999}, note = {ISI Document Delivery No.: 262ADTimes Cited: 13Cited Reference Count: 22}, month = {Oct}, pages = {15-24}, type = {Article}, abstract = {Many techniques have been developed to investigate the chemistry associated with brain activity. These techniques generally fall into two categories: fast techniques with species-limited sensitivity; and generally slower techniques with broader species sensitivity. Therefore, a need exists for a fast, minimally invasive technique that is sensitive to a wide array of biologically relevant compounds in order to measure chemical brain events in real time. The work presented here describes the development of a novel spectroscopic neurotransmitter probe for the rapid and simultaneous detection of a variety of neurotransmitters. A fiber-optic-linked Raman and tunable ultraviolet resonance Raman system was assembled with custom designed optical fiber probes. Using this system, the ultraviolet resonance Raman spectra of some small-molecule and peptide neurotransmitters were measured in-vitro with a fiber-optic probe and are reported here for the first time. The probe has furthermore been used to measure neurotransmitter secretions obtained from depolarized rat pheochromocytoma (PC12) cells. These results demonstrate the general utility of this approach which, due to the fiber-optic implementation, could potentially also be applied to in-vivo neurotransmitter determinations. (C) 1999 Elsevier Science B.V. All rights reserved.}, keywords = {CELLS, fiber, neuropeptide, neurotransmitter, optical, resonance Raman spectroscopy}, isbn = {0165-0270}, url = {://000084042800003}, author = {Schulze, H. G. and Greek, L. S. and Barbosa, C. J. and Blades, M. W. and Gorzalka, B. B. and Turner, R. F. B.} } @article {4659, title = {Measurement of some small-molecule and peptide neurotransmitters in-vitro using a fiber-optic probe with pulsed ultraviolet resonance Raman spectroscopy}, journal = {Journal of Neuroscience Methods}, volume = {92}, number = {1-2}, year = {1999}, note = {ISI Document Delivery No.: 262ADTimes Cited: 13Cited Reference Count: 22}, month = {Oct}, pages = {15-24}, type = {Article}, abstract = {Many techniques have been developed to investigate the chemistry associated with brain activity. These techniques generally fall into two categories: fast techniques with species-limited sensitivity; and generally slower techniques with broader species sensitivity. Therefore, a need exists for a fast, minimally invasive technique that is sensitive to a wide array of biologically relevant compounds in order to measure chemical brain events in real time. The work presented here describes the development of a novel spectroscopic neurotransmitter probe for the rapid and simultaneous detection of a variety of neurotransmitters. A fiber-optic-linked Raman and tunable ultraviolet resonance Raman system was assembled with custom designed optical fiber probes. Using this system, the ultraviolet resonance Raman spectra of some small-molecule and peptide neurotransmitters were measured in-vitro with a fiber-optic probe and are reported here for the first time. The probe has furthermore been used to measure neurotransmitter secretions obtained from depolarized rat pheochromocytoma (PC12) cells. These results demonstrate the general utility of this approach which, due to the fiber-optic implementation, could potentially also be applied to in-vivo neurotransmitter determinations. (C) 1999 Elsevier Science B.V. All rights reserved.}, keywords = {CELLS, fiber, neuropeptide, neurotransmitter, optical, resonance Raman spectroscopy}, isbn = {0165-0270}, url = {://000084042800003}, author = {Schulze, H. G. and Greek, L. S. and Barbosa, C. J. and Blades, M. W. and Gorzalka, B. B. and Turner, R. F. B.} } @article {3281, title = {DENSITY-FUNCTIONAL CALCULATIONS OF FERMI CONTACT HYPERFINE COUPLING PARAMETERS}, journal = {Chemical Physics Letters}, volume = {234}, number = {4-6}, year = {1995}, note = {ISI Document Delivery No.: QK799Times Cited: 29Cited Reference Count: 31}, month = {Mar}, pages = {405-412}, type = {Article}, abstract = {Fermi contact parameters are calculated with a range of one-particle basis sets and functionals. The parameters are determined at all nuclei in the following eleven radicals: C2H3, C2H2F, CH, NH+, NH, OH+, OH, FH, FF-, CN, NO2. Results show that using Becke{\textquoteright}s new three-parameter exchange functional leads to improved agreement with experiment.}, keywords = {ACCURATE, APPROXIMATION, CORRELATED MOLECULAR CALCULATIONS, DOUBLE-RESONANCE, EXCHANGE-ENERGY, GAUSSIAN-BASIS SETS, MAGNETIC-RESONANCE SPECTRUM, optical, SPECTROSCOPY, TRANSITION}, isbn = {0009-2614}, url = {://A1995QK79900022}, author = {Cohen, M. J. and Chong, D. P.} }