@article {1467,
	title = {Chemical reaction of nitric oxides with the 5-1DB defect of the single-walled carbon nanotube},
	journal = {J. Phys. Chem. B},
	volume = {110},
	number = {5},
	year = {2006},
	note = {ISI Document Delivery No.: 011QXTimes Cited: 15Cited Reference Count: 39},
	month = {Feb},
	pages = {1999-2005},
	type = {Article},
	abstract = {<p>In this work, we applied a two-layered ONIOM (B3LYP/6-31G(d):UFF) method to study the reaction of nitric oxides with a 5-1DB defect on the sidewall of the single-walled carbon nanotube (SWCNT). We have chosen a suitable ONIOM model for the calculation of the SWCNT based on the analyses of the frontier molecular orbitals,, local density of states, and natural bond orbitals. Our calculations clearly indicate that the 5-1DB defect is the chemically active center of the SWCNT. In the reaction of nitric oxides with the defected SWCNT, the 5-1DB defect site can capture a nitrogen atom from nitric oxides, yielding the N-substitutionally doped SWCNT. We have explored the reaction pathway in detail. Our work verifies the chemical reactivity of the 5-1DB defects of the SWCNTs, indicates that the 5-1DB defect is a possible site for the functionalization of the SWCNTs, and demonstrates a possible way to fabricate position controllable substitutionally doped SWCNTs with a low doping concentration under mild conditions via some simple chemical reactions.</p>},
	keywords = {AB-INITIO, BORON, chemisorption, density, DOPED CARBON, MOLECULAR-MECHANICS, NITROGEN, ONIOM, OPTIMIZATION, sensors},
	isbn = {1520-6106},
	url = {<Go to ISI>://000235284300009},
	author = {Liu, L. V. and Tian, W. Q. and Y. A. Wang*}
}
@article {1616,
	title = {Rovibrational characterization of X-2 Sigma(+) (BH+)-B-1 by the extrapolation of photoselected high Rydberg series in (BH)-B-11},
	journal = {Journal of Chemical Physics},
	volume = {124},
	number = {14},
	year = {2006},
	note = {ISI Document Delivery No.: 032TDTimes Cited: 4Cited Reference Count: 31},
	month = {Apr},
	pages = {6},
	type = {Article},
	abstract = {Optical-optical-optical triple-resonance spectroscopy of (BH)-B-11 isolates high Rydberg states that form series converging to rotational state specific ionization potentials in the vibrational levels of (BH+)-B-11 from nu(+)=0 through 4. Limits defined by a comprehensive fit of these series to state-detailed thresholds yield rovibrational constants describing the X (2)Sigma(+) state of (BH+)-B-11. The data provide a first determination of the vibrational-rotational interaction parameter alpha(e)=0.4821 cm(-1) and a more accurate estimate of omega(e)=2526.58 cm(-1) together with the higher-order anharmonic terms omega(e)x(e)=61.98 cm(-1) and omega(e)y(e)=-1.989 cm(-1). The deperturbation and global fit of series to state-detailed limits also yield a precise value of the adiabatic ionization potential of (BH)-B-11 of 79 120.3 +/- 0.1 cm(-1), or 9.810 33 +/- 1x10(-5) eV. High precision is afforded here by the use of graphical analysis techniques, narrow-bandwidth laser systems, and an analysis of newly observed, high principal quantum number Rydberg states that conform well with Hund{\textquoteright}s case (d) electron-core coupling limit. (c) 2006 American Institute of Physics.},
	keywords = {ABINITIO CALCULATIONS, ABSORPTION-SPECTRUM, BH, BORON, CONSTANTS, POTENTIAL-ENERGY SURFACES, STATES, SYSTEM, ULTRAVIOLET},
	isbn = {0021-9606},
	url = {<Go to ISI>://000236796700031},
	author = {Viteri, C. R. and Gilkison, A. T. and Rixon, S. J. and Grant, E. R.}
}
@article {5081,
	title = {Solid-state NMR characterization of the mineral searlesite and its detection in complex synthesis mixtures},
	journal = {Inorganic Chemistry},
	volume = {40},
	number = {23},
	year = {2001},
	note = {ISI Document Delivery No.: 488JRTimes Cited: 5Cited Reference Count: 34},
	month = {Nov},
	pages = {5906-5912},
	type = {Article},
	abstract = {The mineral searlesite (NaBSi2O5(OH)(2)) was synthesized and characterized by H-1, B-11, Na-23, and Si-29 magic-angle spinning (MAS) NMR spectroscopy. From these spectra, the B-11 and Na-23 quadrupole coupling parameters and isotropic chemical shifts and the Si-29 chemical shift anisotropies have been precisely determined. These parameters are all consistent with the local environments obtained from the crystal structure for searlesite from X-ray diffraction, and they demonstrate that the synthetic sample has a high degree of both short- and long-range order. Furthermore, these anisotropic parameters are found to provide a unique fingerprinting of searlesite in complex mixtures where the presence of this mineral is not anticipated. This is demonstrated for product mixtures formed in attempts to incorporate boron in the structures of the layer silicates magadiite and kenyaite. These. mixtures have been investigated by B-11, Na-23, and Si-29 MAS NMR which clearly reveal that the samples are mixtures of searlesite and magadiite/kenyaite and that searlesite production consumes all of the boron in these synthesis mixtures. However, the Si-29 MAS NMR spectra of these mixtures indicate that the presence of boron in the reaction mixtures nevertheless has an important influence on the quality of the magadiite and kenyaite layer silicates produced.},
	keywords = {BORATE, BORON, ISOMORPHOUS SUBSTITUTION, LAYERED SILICATES, MAGADIITE, MAS NMR, QUADRUPOLAR NUCLEI, SATELLITE, SILICON, TRANSITIONS},
	isbn = {0020-1669},
	url = {<Go to ISI>://000171932500026},
	author = {Fyfe, C. A. and Skibsted, J. and Schwieger, W.}
}
@article {4946,
	title = {Accurate density-functional calculation of core-electron binding energies of some substituted benzenes},
	journal = {Bulletin of the Chemical Society of Japan},
	volume = {73},
	number = {11},
	year = {2000},
	note = {ISI Document Delivery No.: 380KRTimes Cited: 7Cited Reference Count: 32},
	month = {Nov},
	pages = {2453-2460},
	type = {Article},
	abstract = {The core electron binding energies (CEBE{\textquoteright}s) of benzene, seven monosubstituted benzenes (Ph-X) and one disubstituted benzene (p-NH2-C6H4-NO2) were calculated using density-functional theory (DFT). The unrestricted generalized transition-state (uGTS) model was employed. The DeMon DFT program with a combined functional of Becke{\textquoteright}s exchange (B88) with Perdew{\textquoteright}s correlation (P86) was used. The average absolute deviation of the calculated CEBE{\textquoteright}s of the title compounds was 0.3 eV when the cc-pVDZ basis set was used. The "CEBE shift" of the ring carbon in Ph-X was calculated while taking the CEBE on the ring carbon in Ph-H as a reference. The thus-calculated CEBE shifts agree with experiment within the value of the average absolute deviation, 0.1 eV. The signs and quantitative numerical values of the CEBE shifts are very close to the corresponding Hammett sigma constants.},
	keywords = {APPROXIMATION, BORON, DERIVATIVES, GAS, PARAMETERS, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, ZETA BASIS-SET},
	isbn = {0009-2673},
	url = {<Go to ISI>://000165701500004},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {4502,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {77},
	number = {1},
	year = {1999},
	note = {ISI Document Delivery No.: 185AQTimes Cited: 10Cited Reference Count: 25},
	month = {Jan},
	pages = {24-27},
	type = {Article},
	abstract = {Our procedure for calculating core-electron binding energies (CEBEs), based on the unrestricted generalized transition state model using B88/P86 functional, was extended to boron-containing molecules. Both unsealed (cc-pVTZ, cc-pVQZ, cc-pV5Z) and scaled (scaled-pVTZ and scaled-pVQZ) basis sets were used. The average absolute deviation from experiment for boron CEBEs with the scaled-pVTZ basis set was found to be 0.24 eV, compared to 0.23 eV for the much larger cc-pV5Z basis set.},
	keywords = {APPROXIMATION, ATOMS, BORON, core-electron binding energies, DFT, GAUSSIAN-BASIS SETS, ISOMERS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000079646300004},
	author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4561,
	title = {Reaction of diphenylborinic acid with pyridinium and phosphonium bisacyl methylides. Crystal and molecular structures of resulting B,N- and B,P-betaines},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {77},
	number = {4},
	year = {1999},
	note = {ISI Document Delivery No.: 204JXTimes Cited: 8Cited Reference Count: 27},
	month = {Apr},
	pages = {439-450},
	type = {Article},
	abstract = {{Reaction of pyridinium and phosphonium 2-carboxy-1-formyl-2-oxoethylides with oxybis(diphenylborane) yields 5-(2-oxo-1-(pyridinio or phosphonio)ethylidene)-2,2-diphenyl-1,3-dioxa-2-borata-4-cyclopentanones , which represent novel types of boron nitrogen and boron phosphorus betaines, respectively. Crystals of 5-(2-oxo-1-pyridinioethylidene)-2,2-diphenyl-1,3-dioxa-2-borata-4-cyclop entanone, 1a, are monoclinic},
	keywords = {bisacyl methylide diphenylboron, BOND, BORON, boron nitrogen betaines, boron phosphorus betaines, Chelates, crystal structures, ORGANOBORON COMPOUNDS, phosphonium ylides, pyridinium ylides},
	isbn = {0008-4042},
	url = {<Go to ISI>://000080762100005},
	author = {Grunefeld, J. and Kliegel, W. and Rettig, S. J. and Trotter, J.}
}
@article {4272,
	title = {Hyperfine constants and nuclear shieldings from the microwave spectra of FBO, CIBO, and FBS},
	journal = {Journal of Molecular Spectroscopy},
	volume = {190},
	number = {1},
	year = {1998},
	note = {ISI Document Delivery No.: ZV968Times Cited: 10Cited Reference Count: 31},
	month = {Jul},
	pages = {157-167},
	type = {Article},
	abstract = {Rotational spectra of the unstable molecules FBO, CIBO, and FBS have been measured in the 8-26 GHz frequency range using a pulsed jet cavity Fourier transform microwave spectrometer. The samples were prepared by passing electric discharges through mixtures of O-2/BF3, O-2/BCl3, or OCS/BF3, respectively, entrained in Ne. Hyperfine structures in the observed transitions have been resolved and analyzed in terms of nuclear quadrupole, spin-rotation, and spin-spin interactions. The quadrupole and spin-rotation coupling constants have been used to show that the electronic environment surrounding the boron nucleus of all three species is very similar. The spin-rotation constants have been used to determine, for the first time, experimental average shieldings of the Cl, F, and B nuclei of these molecules. Ab initio Values for the nuclear shielding parameters have been calculated for comparison. (C) 1998 Academic Press.},
	keywords = {BORON, CONSISTENT-FIELD CALCULATIONS, DIPOLE-MOMENT, MOLECULAR-STRUCTURE, MOLECULE, QUADRUPOLE-MOMENT, SPECTROSCOPY, SUBSTITUTION STRUCTURE, UNSTABLE, vibration-rotation analysis},
	isbn = {0022-2852},
	url = {<Go to ISI>://000074360400014},
	author = {Gatehouse, B. and Muller, H. S. P. and Gerry, M. C. L.}
}
@article {3632,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers},
	journal = {Chemical Physics Letters},
	volume = {249},
	number = {5-6},
	year = {1996},
	note = {ISI Document Delivery No.: TW650Times Cited: 43Cited Reference Count: 19},
	month = {Feb},
	pages = {491-495},
	type = {Article},
	abstract = {A scaling procedure based on Clementi and Raimondi{\textquoteright}s rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is based on a combined functional of Becke{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). This proposal was tested on CEBEs of twelve small molecules, including F-2, N-2 and H2O, and applied to the computation of CEBEs of three isomers of C2H4O2: acetic acid (CH3COOH), methyl formate (HCOO-CH3), and glycolic aldehyde (CH2OHCHO). In all cases, the new scaled pVTZ basis performs almost as well as the much larger cc-pV5Z and the average absolute difference between the results from the scaled pVTZ and estimated complete basis set limits is O.04 eV.},
	keywords = {APPROXIMATION, ATOMS, BORON, NEON, OPTIMIZATION},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1996TW65000029},
	author = {Chong, D. P. and Hu, C. H. and Duffy, P.}
}
@article {7051,
	title = {STRUCTURAL STUDIES OF ORGANOBORON COMPOUNDS .46. 5,5-PENTAMETHYLENE-2-PHENYL-4,5-DIHYDROOXAZOL-N-OXIDE(N-O-B)TRIFLUOROBOR ANE},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {69},
	number = {8},
	year = {1991},
	note = {ISI Document Delivery No.: GC235Times Cited: 4Cited Reference Count: 26},
	month = {Aug},
	pages = {1212-1216},
	type = {Article},
	abstract = {{The reaction of N-hydroxy-N-[(1-hydroxycyclohexyl)methyl]benzamide with dimethylether-boron trifluoride gives 5,5-penta-methylene-2-phenyl-4,5-dihydrooxazol-N-oxide(N-O-B)trifluorobo rane [3-(2,2,2-trifluoro-1-oxa-2-borataethyl)-5,5-pentamethylene-2-phenyl-1-o xa-3-azonia-2-cyclopentene] in high yield. Crystals of the product are monoclinic},
	keywords = {BORON, BORON COMPOUND, CRYSTAL, crystal structure, MOLECULAR-STRUCTURE, organoboron compound},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1991GC23500006},
	author = {Kliegel, W. and Schumacher, U. and Rettig, S. J. and Trotter, J.}
}
