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101.
Sreeruttun RK Ramasami P Wannere CS Simmonett AC Schaefer HF 《The journal of physical chemistry. A》2008,112(13):2838-2845
Molecular structures, energetics, vibrational frequencies, and electron affinities are predicted for the phenylethynyl radical and its isomers. Electron affinities are computed using density functional theory, -namely, the BHLYP, BLYP, B3LYP, BP86, BPW91, and B3PW91 functionals-, employing the double-zeta plus polarization DZP++ basis set; this level of theory is known to perform well for the computation of electron affinities. Furthermore, ab initio computations employing perturbation theory, coupled cluster with single and double excitations [CCSD], and the inclusion of perturbative triples [CCSD(T)] are performed to determine the relative energies of the isomers. These higher level computations are performed with the correlation consistent family of basis sets cc-pVXZ (X = D, T, Q, 5). Three electronic states are probed for the phenylethynyl radical. In C2v symmetry, the out-of-plane (2B1) radical is predicted to lie about 10 kcal/mol below the in-plane (2B2) radical by DFT methods, which becomes 9.4 kcal/mol with the consideration of the CCSD(T) method. The energy difference between the lowest pi and sigma electronic states of the phenylethynyl radical is also about 10 kcal/mol according to DFT; however, CCSD(T) with the cc-pVQZ basis set shows this energy separation to be just 1.8 kcal/mol. The theoretical electron affinities of the phenylethynyl radical are predicted to be 3.00 eV (B3LYP/DZP++) and 3.03 eV (CCSD(T)/DZP++//MP2/DZP++). The adiabatic electron affinities (EAad) of the three isomers of phenylethynyl, that is, the ortho-, meta-, and para-ethynylphenyl, are predicted to be 1.45, 1.40, and 1.43 eV, respectively. Hence, the phenylethynyl radical binds an electron far more effectively than the three other radicals studied. Thermochemical predictions, such as the bond dissociation energies of the aromatic and ethynyl C-H bonds and the proton affinities of the phenylethynyl and ethynylphenyl anions, are also reported. 相似文献
102.
D.M. Raj KumarM. Manivel Raja K. PrabaharV. Chandrasekaran Asok PoddarR. Ranganathan K.G. Suresh 《Journal of magnetism and magnetic materials》2011,323(13):1750-1754
The effect of Si/Ge ratio on resistivity and thermopower behavior has been investigated in the magnetocaloric ferromagnetic Gd5SixGe4−x compounds with x=1.7-2.3. Microstructural studies reveal the presence of Gd5(Si,Ge)4-matrix phase (5:4-type) along with traces of secondary phases (5:5 or 5:3-type). The x=1.7 and 2.0 samples display the presence of a first order structural transition from orthorhombic to monoclinic phase followed by a magnetic transition of the monoclinic phase. The alloys with x=2.2 and 2.3 display only magnetic transitions of the orthorhombic phase. A low temperature feature apparent in the AC susceptibility and resistivity data below 100 K reflects an antiferromagnetic transition of secondary phase(s) present in these compounds. The resistivity behavior study correlates with microstructural studies. A large change in thermopower of −8 μV/K was obtained at the magneto-structural transition for the x=2 compound. 相似文献
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S. Shanmuga Sundara Raj Hoong‐Kun Fun Jing Zhang Ren‐Geng Xiong Xiao‐Zeng You 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):e274-e275
In the crystal structure of the title compound, C12H10N4, the pyridine ring makes a dihedral angle of 1.12 (9)° with the mean plane of the complete almost planar and crystallographically centrosymmetric molecule. There are stacks of parallel molecules along the a‐axis direction, with alternate stacks having a herring‐bone arrangement relative to each other and an interplanar spacing of 3.551 Å. 相似文献
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