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81.
Ebrahim Abouzari-Lotf Abbas Shockravi Ali Javadi 《Polymer Degradation and Stability》2011,96(5):1022-1028
A series of novel fluorinated heat-resistant poly(amide imide)s (PAIS) based on non-coplanar diimide-diacid monomer (DIDA) were synthesized and characterized. The poly(amide imide)s were obtained in high yields and possessed inherent viscosities in the range of 0.47-0.91 dL g−1. All of the polymers were amorphous in nature, showed outstanding solubility and could be readily soluble in common organic solvents such as N,N-dimethylacetamide, N-methyl-2-pyrrolidinoned, dimethyl sulfoxide, N,N-dimethylformamide, pyridine and tetrahydrofuran. Glass transition temperatures were in the range of 221-263 °C, as determined by differential scanning calorimetry. Degradation temperatures for 10% weight loss occurred all above 520 °C and char yields was more than 50% at 700 °C in nitrogen atmosphere. Moreover, these PAIs possessed low refractive indexes (n = 1.58-1.59), birefringence (Δn = 0.008-0.013), and dielectric constants (? ≈ 2.5) due to the trifluoromethyl pendent groups and ortho-catenated aromatic rings that interrupt chain packing and increase free volume. 相似文献
82.
Zubeyir Cinkir 《International journal of quantum chemistry》2011,111(15):4030-4041
We establish identities, which we call deletion and contraction identities, for the resistance values on an electrical network. As an application of these identities, we give an upper bound to the Kirchhoff index of a molecular graph. Our upper bound, expressed in terms of the set of vertices and the edge connectivity of the graph, improves previously known upper bounds. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 相似文献
83.
Yue Zhang Tianlei Zhang Wenliang Wang 《International journal of quantum chemistry》2011,111(12):3029-3039
A theoretical study of the mechanism and the kinetics for the hydrogen abstraction reaction of the biradical hydroperoxy radical has been presented at the CCSD(T)/6‐311++G(3d,2p)//CCSD/6‐31+G(d,p) level of theory. Our theoretical calculations suppose a stepwise mechanism involving the formation of a postreactant complex in the triplet and singlet entrance channels. Four transition states of the six‐membered chain complexes (3TS1 and 1TS1) and six‐membered ring complexes (3TS2 and 1TS2) are located at the high dual level CCSD(T)/6‐311++G(3d,2p)//CCSD/6‐31+G(d,p) method. The rate constants of Path 1 ~ Path 4 at the CCSD(T)/6‐311++G(3d,2p)//CCSD/6‐31+G (d,p) level are calculated by means of the conventional transition state theory (TST) and canonical variational TST without and with small‐curvature tunneling (SCT) correction within the temperature range of 200–2,500 K. The calculated results show that the triplet channel is the dominating reaction channel and Path 2 is found to be the most favorable pathway. The rate constants of Path 2 are in good agreement with the experimental values at the experimentally measured temperatures. Moreover, the variational effect is not obvious in the low temperature range but is not neglectable in the high temperature range. The SCT plays an important role particularly in the low temperature range. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 相似文献
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Abbas Afkhami Tayyebeh Madrakian Saeid Soltanbeygi Majid Rezaeivala 《Journal of Molecular Structure》2011,985(1):86-90
The complex formation between a new synthesized Schiff base and the cations Ni2+, Co2+, Cu2+, Zn2+ in dichloromethane (DCM) and chloroform solutions was investigated spectrophotometrically using rank annihilation factor analysis (RAFA). The results of mole ratio plots and continuous variation data show the stoichiometry of complexation were found to be 1:1, and 2:1 metal ion to ligand. The stoichiometry was obtained as 1:1 metal ion to ligand ratio for Co2+, Ni2+ and Zn2+ in chloroform and 2:1 for Cu2+. In DCM the stoichiometry was obtained as 1:1 for Co2+ and 2:1 for Ni2+ and Zn2+ and a consecutive 2:1 metal ion to ligand ratio was obtained for Cu2+. Formation constants of these complexes were estimated by application of RAFA on spectrophotometric data. In this process the contribution of ligand was removed from the absorbance data matrix when the complex stability constant acts as an optimizing object and simply combined with the pure spectrum of the ligand, the rank of the original data matrix can be reduced by one by annihilating the information of the ligand from the original data matrix. 相似文献
86.
Mingjie Wen Xiru Cao Yongqi Zhang Meng Liang Tianlei Zhang Balaganesh Muthiah Ke Zhou Soumendra K. Roy Makroni Lily 《International journal of quantum chemistry》2020,120(23):e26389
A detailed theoretical study on the reaction mechanisms for the formations of H2O2 + 3O2 from the self-reaction of HO2 radicals under the effect of NH3, H3N···H2O, and H2SO4 catalysts was performed using the CCSD(T)/CBS//M06-2X/aug-cc-pVTZ method. The rate constant was computed using canonical variational transition state theory (CVT) with small curvature tunneling (SCT). Our results indicate that NH3-, H3N···H2O-, and H2SO4-catalyzed reactions could proceed through both one-step and stepwise routes. Calculated rate constants show that the catalyzed routes in the presence of the three catalysts all prefer stepwise pathways. Compared to the catalytic efficiency of H2O, the efficiencies of NH3, H3N···H2O, and H2SO4 are much lower due to their smaller relative concentrations. The present results have provided a definitive example of how basic and acidic catalysts influence the atmospheric reaction of HO2 + HO2 → H2O2 + 3O2. These results further encourage one to consider the effects of basic and acidic catalysts on the related atmospheric reactions. Thus, the present investigation should have broad implications in the gas-phase reactions of the atmosphere. 相似文献
87.
Yaosong Huang Yugong Chen Mingfei Zhou 《International journal of quantum chemistry》2020,120(24):e26415
Hexamethyldisiloxane [HMDSO, (CH3)3-SiOSi-(CH3)3] is an important precursor for SiO2 formation during flame-based silica material synthesis. As a result, HMDSO reactions in flame have been widely investigated experimentally, and many results have indicated that HMDSO decomposition reactions occur very early in this process. In this paper, quantum chemical calculations are performed to identify the initial decomposition of HMDSO and its subsequent reactions using the density functional theory at the level of B3LYP/6-311+G (d, p). Four reaction pathways—(a) Si O bond dissociation of HMDSO, (b) Si C bond dissociation of HMDSO, (c) dissociation and recombination of Si O and Si C bonds, and (d) elimination of a methane molecule from HMDSO—have been examined and identified. From the results, it is found that the barrier of 84.38 kcal/mol and Si O bond dissociation energy of 21.55 kcal/mol are required for the initial decomposition reaction of HMDSO in the first pathway, but the highest free energy barrier (100.69 kcal/mol) is found in the third reaction pathway. By comparing the free energy barriers and reaction rate constants, it is concluded that the most possible initial decomposition reaction of HMDSO is to eliminate the CH3 radical by Si C bond dissociation. 相似文献
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