@article {2656,
	title = {Solute order parameters in liquid crystals from NMR spectra solved with evolutionary algorithms: Application of double Maier-Saupe Kobayashi-McMillan theory},
	journal = {Chemical Physics Letters},
	volume = {476},
	number = {1-3},
	year = {2009},
	note = {ISI Document Delivery No.: 463YQTimes Cited: 2Cited Reference Count: 25Weber, Adrian C. J. Yang, Xuan Dong, Ronald Y. Meerts, W. Leo Burnell, E. Elliott},
	month = {Jul},
	pages = {116-119},
	type = {Article},
	abstract = {We obtain dipolar couplings via a novel application of evolutionary algorithms solving for multiple spin-systems simultaneously and automatically from the NMR spectra of several solutes in several nematic and smectic liquid crystal solvents. The order parameters obtained from the dipolar couplings are used to test a novel Hamiltonian that includes two Maier-Saupe nematic terms plus Kobayashi-McMillan smectic A terms. It is shown that this Hamiltonian can rationalize the NMR experiments with physically reasonable smectic order parameters and Hamiltonian prefactors. (C) 2009 Elsevier B.V. All rights reserved.},
	keywords = {ELECTRON-DIFFRACTION, MOLECULAR-STRUCTURES, NEMATIC SOLVENTS, orientational order, PHASE, SHAPE},
	isbn = {0009-2614},
	url = {<Go to ISI>://000267470600025},
	author = {Weber, A. C. J. and Yang, X. and Dong, R. Y. and Meerts, W. L. and Burnell, E. E.}
}
@article {2281,
	title = {Structure and vibrational assignment of the enol form of 1-chloro-1,1 difluoro-pentane-2,4-dione},
	journal = {J. Mol. Struct.},
	volume = {878},
	number = {1-3},
	year = {2008},
	note = {ISI Document Delivery No.: 300CGTimes Cited: 0Cited Reference Count: 42Tayyari, Sayyed Faramarz Najafi, Atefeh Afzali, Raheleh Emamian, Saeedreza Wang, Yan Alexander},
	month = {Apr},
	pages = {10-21},
	type = {Article},
	abstract = {<p>Molecular structure of 1-chloro-1,1-difluoro-pentane-2,4-dione (monochlorodifluoro-acetylacetone, CDFAA) has been investigated by means of ab initio and Density Functional Theory (DFT) calculations and the results were compared with those of 1,1,1-trifluoropentane-2,4-dione (trifluoro-acetylacetone, TFAA). The harmonic vibrational frequencies of the two most stable cis-enol forms were calculated at the 133LYP level of theory using 6-3 1 G** and 6-311 ++G** basis sets. We also calculated the anharmonic frequencies at the B3LYP/6-31G** level of theory for these two stable cis-enol isomers. The calculated frequencies and the Raman and IR intensities were compared with the experimental results. The energy difference between the two stable cis-enol forms, calculated at the MP2/6-31G** level, is only 3.42 U/mol. The observed vibrational frequencies and intensities in the gas phase are in excellent agreement with the corresponding values calculated for the two most stable conformers. However, the observed IR and Raman frequencies also indicate coexisting of both tautomers in the liquid phase and in solution. According to the theoretical calculations, at the B3LYP/6-31 1++G** level, the hydrogen bond strength for the most stable conformer is 54.45 U/mol, about 2.4 kJ/mol less than that of the corresponding conformer of TFAA. These results are in agreement with the obtained experimental data. (C) 2007 Elsevier B.V. All rights reserved.</p>},
	keywords = {1-chloro-1, 1-difluoro-pentane-2, 4-dione, AB-INITIO, anharmonicity, BETA-DIKETONES, density, ELECTRON-DIFFRACTION, ENERGY, EQUILIBRIUM, functional theory, HEXAFLUORO-ACETYLACETONE, intramolecular hydrogen bond, MALONALDEHYDE, MOLECULAR-STRUCTURE, TAUTOMERISM, vibrational spectra},
	isbn = {0022-2860},
	url = {<Go to ISI>://000255801300002},
	author = {S. F. Tayyari* and Najafi, A. and Afzali, R. and Emamian, S. and Wang, Y. A.}
}
@article {1602,
	title = {Search for suitable approximation methods for fullerene structure and relative stability studies: Case study with C<sub>50</sub>},
	journal = {J. Chem. Phys.},
	volume = {125},
	number = {9},
	year = {2006},
	note = {ISI Document Delivery No.: 081XSTimes Cited: 13Cited Reference Count: 48Tian, Wei Quan Feng, Ji-Kang Wang, Yan Alexander Aoki, Yuriko},
	month = {Sep},
	pages = {094105},
	type = {Article},
	abstract = {<p>Local density approximation (LDA), several popular general gradient approximation (GGA), hybrid module based density functional theoretical methods: SVWN, BLYP, PBE, HCTH, B3LYP, PBE1PBE, B1LYP, and BHandHLYP, and some nonstandard hybrid methods are applied in geometry prediction for C-60 and C-70. HCTH with 3-21G basis set is found to be one of the best methods for fullerene structural prediction. In the predictions of relative stability of C-50 isomers, PM3 is an efficient method in the first step for sorting out the most stable isomers. HCTH with 3-21G predicts very good geometries for C-50, similar to the performance of B3LYP/6-31G(d). The gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital from the predictions of all the density functional theory methods has the following descending order: E-gap(half-and-half hybrid)\&gt; E-gap(B3LYP)\&gt; E-gap(HCTH)(GGA)\&gt; E-gap(SVWN)(LDA). (c) 2006 American Institute of Physics.</p>},
	keywords = {ADJUSTABLE-PARAMETERS, BUCKMINSTERFULLERENE, C-70, DENSITY-FUNCTIONAL THEORY, ELECTRON-DIFFRACTION, ENERGIES, GENERALIZED GRADIENT APPROXIMATION, MOLECULAR-STRUCTURE, PERFORMANCE, PHASE, SEMIEMPIRICAL METHODS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000240351500008},
	author = {W. Q. Tian* and J.-K. Feng and Wang, Y. A. and Aoki, Y.}
}
@article {1584,
	title = {Testing assumptions about solute concentration dependence in liquid crystal NMR},
	journal = {Journal of Physical Chemistry B},
	volume = {110},
	number = {3},
	year = {2006},
	note = {ISI Document Delivery No.: 008NATimes Cited: 2Cited Reference Count: 24},
	month = {Jan},
	pages = {1363-1368},
	type = {Article},
	abstract = {The NMR spectra of four solutes, used as probes of liquid crystal orientational order, were analyzed. For each solute, samples were prepared at different solute concentrations, and the concentration dependence was used to extrapolate zero-concentration properties. The mean-field (Maier-Saupe) model when applied to solutes neglects solute-solute interactions and assumes all solutes in a mixed-solute sample see the same average environment. The first assumption is only valid as one approaches zero concentration, while experiments are typically carried out at concentrations between 0 and 10 mol \%. The solute concentration dependence has in the past been "scaled out" using an internal solute reference as an orientational standard. We measured the concentration dependence of the orientational order parameter and calculate the corresponding interaction energies based on a mean-field interaction potential for a solute. We find agreement at the 3\% level between experiments for different solutes while using (i) the zero-concentration values as solute-dependent orientational references and (ii) scaling to either order parameters or interaction energies; these two scalings gave equivalent but not identical results. We find, too, that errors inherent in the experiment and the calculations will limit attempts to refine the theory to push the comparisons beyond the 2\% level.},
	keywords = {ANISOTROPIES, ELASTOMERS, ELECTRON-DIFFRACTION, MOLECULAR-STRUCTURE, ORDER, ORIENTATION, PHASE, SPECTRA},
	isbn = {1520-6106},
	url = {<Go to ISI>://000235046300041},
	author = {Taggar, A. S. and Campbell, C. J. and Yethiraj, A. and Burnell, E. E.}
}
@article {1059,
	title = {Homoleptic, sigma-bonded octahedral [M(CO)(6)](2+) cations of iron(II), ruthenium(II), and osmium(II): Part 1: Syntheses, thermochemical and vibrational characterizations, and molecular structures as [Sb2F11](-) and [SbF6](-) salts. A comprehensive, compa},
	journal = {Inorganic Chemistry},
	volume = {44},
	number = {12},
	year = {2005},
	note = {ISI Document Delivery No.: 934LPTimes Cited: 5Cited Reference Count: 100},
	month = {Jun},
	pages = {4189-4205},
	type = {Article},
	abstract = {Homoleptic octahedral, superelectrophilic sigma-bonded metal carbonyl cations of the type [M(CO)(6)](2+) (M = Ru, Os) are generated in the Bronsted-Lewis conjugate superacid HF/SbF5 by reductive carbonylation Of M(SO3F)(3) (M = Ru, Os) or OsF6. Thermally stable salts form with either [Sb2F11](-) or [SbF6](-) as anion, just as for the previously reported [Fe(CO)(6)](2+) cation. The latter salts are generated by oxidative (XeF2) carbonylation of Fe(CO)(5) in HF/ SbF5. A rationale for the two diverging synthetic approaches is provided. The thermal stabilities Of [M(CO)(6)][SbF6](2) salts, studied by DSC, range from 180 degrees C for M = Fe to 350 degrees C for M = Os before decarbonylation occurs. The two triads [M(CO)(6)][SbF6](2) and [M(CO)(6)][Sb2F11](2) (M = Fe, Ru, Os) are extensively characterized by single-crystal X-ray diffraction and vibrational and C-13 NMR spectroscopy, aided by computational studies of the cations. The three [M(CO)(6)][SbF6](2) salts (M = Fe, Ru, Os) crystallize in the tetragonal space group P4/mnc (No. 128), whereas the corresponding [Sb2F11](-) salts are monoclinic, crystallizing in space group P2(1)/n (No. 14). In both triads, the unit cell parameters are nearly invariant of the metal. Bond parameters for the anions [SbF6](-) and [Sb2F11](-) and their vibrational properties in the two triads are completely identical. In all six salts, the structural and vibrational properties of the [M(CO)(6)](2+) cations (M = Fe, Ru, Os) are independent of the counteranion and for the most part independent of M and nearly identical. Interionic C center dot center dot center dot F contacts are similarly weak in all six salts. Metal dependency is noted only in the C-13 NMR spectra, in the skeletal M-C vibrations, and to a much smaller extent in some of the C-O stretching fundamentals (A(1g) and T-1u). The findings reported here are unprecedented among metal carbonyl cations and their salts.},
	keywords = {ANTIMONY PENTAFLUORIDE, CRYSTAL-STRUCTURE, ELECTRON-DIFFRACTION, HEXAKIS(CARBONYL)IRON(II), INFRARED SPECTRA, MAS-NMR-SPECTRA, METAL-CARBONYL CATIONS, PHASE, SOLVENT SYSTEM, SUPERACID MEDIA, UNDECAFLUORODIANTIMONATE(V), WEAKLY COORDINATING ANIONS},
	isbn = {0020-1669},
	url = {<Go to ISI>://000229710600021},
	author = {Bernhardt, E. and Bach, C. and Bley, B. and Wartchow, R. and Westphal, U. and Sham, I. H. T. and von Ahsen, B. and Wang, C. Q. and Willner, H. and Thompson, R. C. and Aubke, F.}
}
@article {1059,
	title = {Homoleptic, sigma-bonded octahedral [M(CO)(6)](2+) cations of iron(II), ruthenium(II), and osmium(II): Part 1: Syntheses, thermochemical and vibrational characterizations, and molecular structures as [Sb2F11](-) and [SbF6](-) salts. A comprehensive, compa},
	journal = {Inorganic Chemistry},
	volume = {44},
	number = {12},
	year = {2005},
	note = {ISI Document Delivery No.: 934LPTimes Cited: 5Cited Reference Count: 100},
	month = {Jun},
	pages = {4189-4205},
	type = {Article},
	abstract = {Homoleptic octahedral, superelectrophilic sigma-bonded metal carbonyl cations of the type [M(CO)(6)](2+) (M = Ru, Os) are generated in the Bronsted-Lewis conjugate superacid HF/SbF5 by reductive carbonylation Of M(SO3F)(3) (M = Ru, Os) or OsF6. Thermally stable salts form with either [Sb2F11](-) or [SbF6](-) as anion, just as for the previously reported [Fe(CO)(6)](2+) cation. The latter salts are generated by oxidative (XeF2) carbonylation of Fe(CO)(5) in HF/ SbF5. A rationale for the two diverging synthetic approaches is provided. The thermal stabilities Of [M(CO)(6)][SbF6](2) salts, studied by DSC, range from 180 degrees C for M = Fe to 350 degrees C for M = Os before decarbonylation occurs. The two triads [M(CO)(6)][SbF6](2) and [M(CO)(6)][Sb2F11](2) (M = Fe, Ru, Os) are extensively characterized by single-crystal X-ray diffraction and vibrational and C-13 NMR spectroscopy, aided by computational studies of the cations. The three [M(CO)(6)][SbF6](2) salts (M = Fe, Ru, Os) crystallize in the tetragonal space group P4/mnc (No. 128), whereas the corresponding [Sb2F11](-) salts are monoclinic, crystallizing in space group P2(1)/n (No. 14). In both triads, the unit cell parameters are nearly invariant of the metal. Bond parameters for the anions [SbF6](-) and [Sb2F11](-) and their vibrational properties in the two triads are completely identical. In all six salts, the structural and vibrational properties of the [M(CO)(6)](2+) cations (M = Fe, Ru, Os) are independent of the counteranion and for the most part independent of M and nearly identical. Interionic C center dot center dot center dot F contacts are similarly weak in all six salts. Metal dependency is noted only in the C-13 NMR spectra, in the skeletal M-C vibrations, and to a much smaller extent in some of the C-O stretching fundamentals (A(1g) and T-1u). The findings reported here are unprecedented among metal carbonyl cations and their salts.},
	keywords = {ANTIMONY PENTAFLUORIDE, CRYSTAL-STRUCTURE, ELECTRON-DIFFRACTION, HEXAKIS(CARBONYL)IRON(II), INFRARED SPECTRA, MAS-NMR-SPECTRA, METAL-CARBONYL CATIONS, PHASE, SOLVENT SYSTEM, SUPERACID MEDIA, UNDECAFLUORODIANTIMONATE(V), WEAKLY COORDINATING ANIONS},
	isbn = {0020-1669},
	url = {<Go to ISI>://000229710600021},
	author = {Bernhardt, E. and Bach, C. and Bley, B. and Wartchow, R. and Westphal, U. and Sham, I. H. T. and von Ahsen, B. and Wang, C. Q. and Willner, H. and Thompson, R. C. and Aubke, F.}
}
@article {3903,
	title = {The conformation and internal rotation barrier in benzyl fluoride from its microwave spectrum},
	journal = {Journal of Molecular Spectroscopy},
	volume = {184},
	number = {1},
	year = {1997},
	note = {ISI Document Delivery No.: XR122Times Cited: 7Cited Reference Count: 20},
	month = {Jul},
	pages = {167-171},
	type = {Article},
	abstract = {Microwave spectra of benzyl fluoride have been observed on a pulsed-jet Fourier transform microwave spectrometer in the range 4-25 GHz. Many of the rotational transitions display tunneling splittings from internal rotation between the phenyl and CH2F groups. Rotational and centrifugal distortion constants were determined for the ground and first excited torsional states which differ in energy by 3.426(2) MHz. That tunneling splitting is consistent with a twofold torsional barrier of 58.2(4) cm(-1). The minimum energy configuration has the C-C-F plane orthogonal to the plane of the phenyl ring. This is proved by the observed planar moment, P-CC, which is 16.88 u-Angstrom(2), a value compatible with only this geometry, and supported by the fact that only a-and c-type (not b-type) transitions were observed. (C) 1997 Academic Press.},
	keywords = {DEPENDENCE, ELECTRON-DIFFRACTION, MOLECULAR-STRUCTURE, VAPOR-PHASE},
	isbn = {0022-2852},
	url = {<Go to ISI>://A1997XR12200021},
	author = {Bohn, R. K. and Sorenson, S. A. and True, N. S. and Brupbacher, T. and Gerry, M. C. L. and Jager, W.}
}
@article {3487,
	title = {CONFORMATIONAL EQUILIBRIUM AND ORIENTATIONAL ORDERING - H-1-NUCLEAR MAGNETIC-RESONANCE OF BUTANE IN A NEMATIC LIQUID-CRYSTAL},
	journal = {Journal of Chemical Physics},
	volume = {103},
	number = {16},
	year = {1995},
	note = {ISI Document Delivery No.: TA441Times Cited: 25Cited Reference Count: 60},
	month = {Oct},
	pages = {6891-6902},
	type = {Article},
	abstract = {In this study we use multiple-quantum H-1-NMR spectroscopy to study butane, the simplest flexible alkane, dissolved in a nematic solvent. An analysis of the highly accurate H-1 dipolar coupling constants gives important information about conformational and orientational behavior, including the hans-gauche energy difference, E(tg), and the conformer probabilities and order parameters. An essential component of the analysis involves the use of mean-field models to describe the orientational ordering of solutes in a nematic solvent. Several models were found to adequately describe the molecular ordering, including the chord model of Photinos et al. [D. J. Photinos, E. T. Samulski, and H. Toriumi, J. Phys. Chem. 94, 4688 (1990)] and recent versions of a model proposed by Burnell and co-workers [D. S. Zimmerman and E. E. Burnell, Mel. Phys. 78, 687 (1993)]. It was found that E(tg) lies in the range 2.1-3.0 kJ/mol, which is significantly below most experimental estimates of the gas-phase value. An attempt to describe more realistically the conformational states by including torsional fluctuations about the rotational isomeric states did not significantly improve the quality of the fits or alter the results. Finally the anisotropic component of the solute-solvent interaction was found to perturb only marginally the conformational probabilities from the isotropic values. (C) 1995 American Institute of Physics.},
	keywords = {ALKYL CHAINS, ANISOTROPIC LIQUIDS, ELECTRON-DIFFRACTION, INTERNAL-ROTATION, MOLECULAR-DYNAMICS, N-BUTANE, NORMAL-HEXANE, POTENTIAL FUNCTION, PROTON DIPOLAR COUPLINGS, STATISTICAL-MECHANICS},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1995TA44100007},
	author = {Polson, J. M. and Burnell, E. E.}
}
@article {3128,
	title = {MICROWAVE-SPECTRUM OF SULFURYL CHLORIDE FLUORIDE, SO2CLF - STRUCTURE, HYPERFINE CONSTANTS AND HARMONIC FORCE-FIELD},
	journal = {Journal of the Chemical Society-Faraday Transactions},
	volume = {90},
	number = {18},
	year = {1994},
	note = {ISI Document Delivery No.: PJ676Times Cited: 13Cited Reference Count: 55},
	month = {Sep},
	pages = {2601-2610},
	type = {Article},
	abstract = {The pure rotational spectrum of sulfuryl chloride fluoride, SO2CIF, has been investigated in the frequency range 5.6-24.0 GHz using a pulsed molecular beam microwave Fourier-transform spectrometer. Between 48 and 170 lines of 8 to 26 rotational transitions have been observed for the six isotopomers SO2CIF, SO2 (CIF)-C-37, (SO2CIF)-S-34, (SO2)-S-34 (CIF)-C-37, SO (OCIF)-O-18 and (SOOCIF)-O-18-C-37 (unlabelled atoms indicate O-16, F-19, S-32 and (CI)-C-35) in natural isotopic abundance. The rotational and quartic centrifugal distortion constants have been determined, r(O), r(Delta P) and r(S)-type structural parameters have been evaluated. A harmonic force field has been calculated to derive ground-state average and estimated equilibrium geometries. The description of the normal modes in terms of internal coordinates is discussed. Chlorine and fluorine hyperfine structures have been resolved, allowing quadrupole coupling (including chi(bc) for the isotopomers containing O-18) and spin-rotation constants to be determined. Variations in the chlorine quadrupole coupling constants with different isotopomers have allowed the CI quadrupole tenser to be diagonalized and indicate that its z-axis coincides with the SCI bond.},
	keywords = {DIODE-LASER SPECTROSCOPY, ELECTRON-DIFFRACTION, MOLECULAR-STRUCTURE, ROTATIONAL SPECTRA},
	isbn = {0956-5000},
	url = {<Go to ISI>://A1994PJ67600001},
	author = {Muller, H. S. P. and Gerry, M. C. L.}
}
