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201.
Qing-Zhong Li Wen-Ming Liu Ran Li Wen-Zuo Li Jian-Bo Cheng Bao-An Gong 《Structural chemistry》2013,24(1):25-31
The H2O···XCCNgF and H3N···XCCNgF (X = Cl and Br; Ng = Ar, Kr, and Xe) complexes have been studied with quantum chemical calculations at the MP2/aug-cc-pVTZ level. The results show that the inserted noble gas atom has an enhancing effect on the strength of halogen bond, and this enhancement is weakened with the increase of noble gas atomic number. The methyl and Li substituents in the electron donor strengthen the halogen bond. The interaction energy increases from ?3.75 kcal/mol in H3N–BrCCF complex to ?9.66 kcal/mol in H2LiN–BrCCArF complex. These complexes have been analyzed with atoms in molecules, natural bond orbital, molecular electrostatic potentials, and energy decomposition calculations. 相似文献
202.
Density functional theory (DFT) and the dispersion corrected DFT have been used to investigate the hygroscopicity of ammonium dinitramide (ADN). Calculation results show that the gaseous ADN has a strong hydrogen bond. But the ionic pair structure NH4 + · N(NO2)? is stabilized upon the addition of water molecules. Natural bond orbital calculations suggest that the intra- and intermolecular orbital interactions LP(O) → σ*(N–H) or LP(O) → σ*(O–H) make the system stabilized as a whole. En energy decomposition analysis reveals that the interactions between ADN and H2O are dominated by the electrostatic and orbital interactions. The formation reactions become more spontaneous with the increasing number of water molecules but can be weakened by the growing temperature from 200 to 400 K. Moreover, the molecular dynamic method is applied to explore a more realistic cluster model to study the interactions between ADN and H2O. 相似文献
203.
A new cage compound, 3, 5, 8, 10, 11, 12-hexanitro-3, 5, 8, 10, 11, 12-hexaazatetracyclo [5.5.1.12,6.04,9] dodecane (HNHATCD, I) as well as its –ONO2 (II) and –N3 (III) derivatives were proposed in the present work. Their molecular structures were optimized at the B3LYP/6-31G(d,p) level of density functional theory. Heat of formation, strain energy, detonation performance, and thermal stability were studied. Results show that the –N3 group greatly increases the heat of formation, but decreases the strain energy and density, and it is much more helpful for enhancing the detonation energy than the –NO2 and –ONO2 groups. An analysis of bond dissociation energies (BDEs) of the weakest bonds implies that the BDE of –N3 derivatives is the smallest but it is still larger than 120 kJ mol?1, revealing that these designed compounds have a high thermal stability. Considering the detonation performance and thermal stability, I and II may be potential candidates of high energy density materials. 相似文献
204.
Dr. Xuecheng Chen Dr. Krzysztof Kierzek Karolina Wenelska Krzystof Cendrowski Jiang Gong Dr. Xin Wen Prof. Tao Tang Prof. Paul K. Chu Prof. Ewa Mijowska 《化学:亚洲杂志》2013,8(11):2627-2633
Core–shell‐structured mesoporous silica spheres were prepared by using n‐octadecyltrimethoxysilane (C18TMS) as the surfactant. Hollow mesoporous carbon spheres with controllable diameters were fabricated from core–shell‐structured mesoporous silica sphere templates by chemical vapor deposition (CVD). By controlling the thickness of the silica shell, hollow carbon spheres (HCSs) with different diameters can be obtained. The use of ethylene as the carbon precursor in the CVD process produces the materials in a single step without the need to remove the surfactant. The mechanism of formation and the role played by the surfactant, C18TMS, are investigated. The materials have large potential in double‐layer supercapacitors, and their electrochemical properties were determined. HCSs with thicker mesoporous shells possess a larger surface area, which in turn increases their electrochemical capacitance. The samples prepared at a lower temperature also exhibit increased capacitance as a result of the Brunauer–Emmett–Teller (BET) area and larger pore size. 相似文献
205.
β‐Ionone was oxidized with O2 under solvent‐free conditions catalyzed by an N‐hydroxyphthalimide/Co(acac)2 system in mild conditions with high conversion and excellent selectivity to oxo‐β‐ionone or 5,6‐epoxy‐β‐ionone in different reaction conditions, respectively. 相似文献
206.
A green and efficient method for the synthesis of 2,4,5-triarylimidazoles by one-step condensation reaction of benzil, aromatic aldehyde, and ammonium acetate under catalyst-free, solvent-free, and microwave-irradiation conditions is reported. This method had many dramatic advantages, such as the short reaction time (3–5 min), good yields (80–99%), environmental friendliness, and convenient operation. 相似文献
207.
Macrocycles consisting of two tris(phenylene ethynylene) (or tri-PE) units connected via two flexible linkers adopt an ‘unfolded’ conformation that is converted into a folded conformation upon introducing intramolecular hydrogen bonding interaction. These foldable macrocycles are capable of forming inclusion charge transfer (CT) complex with electron-deficient small aromatics. 相似文献
208.
The three-component reactions of 4-dimethylamino- or 4-methoxypyridine with acetylenedicarboxylates and arylidene cyanoacetates showed very interesting molecular diversity. The polysubstituted 1,8,9,9a-tetrahydro-4H-1,4-ethanoquinolizines, 2H-pyran-2,3-dicarboxylates, and buta-1,3-diene-1,2,4-tricarboxylates derivatives can be formed in high yields and with good diastereoselectivity depending on the substrates and reaction conditions. 相似文献
209.
The interactions between potassium perfluorooctanesulfonate (PFOS) and bovine serum albumin (BSA) were studied by fluorescence spectroscopy. The association constants between PFOS and BSA were obtained by fluorescence enhancing and fluorescence quenching respectively. Furthermore, fluorescence quenching was studied at different temperatures, and the binding constant was also determined by the method of fluorescence quenching. According to the thermodynamic parameters, the main binding force could be judged. The experimental results revealed that BSA and PFOS had strong interactions. The mechanism of quenching belonged to dynamic quenching and the main sort of binding force was hydrophobic force. IR-spectra proved the interaction changed the conformation of BSA. 相似文献
210.
Lixin Xia Ke Gong Shuyan Wang Jushi Li Donghui Yang 《Journal of Dispersion Science and Technology》2013,34(11):1574-1578
Two case studies are presented that shows the effects of chemical demulsifiers used under conventional heating and in combination with microwave radiation on efficiency of demulsification and light transmittance of the water separated from the emulsions. The data shows that the chemical demulsifiers coupling with microwave radiation does a better job at demulsifying the water-in-crude-oil emulsions than when the chemical demulsifiers are used under conventional heating. The demulsification efficiency of AE-121 could reach 100% under microwave irradiation (300 W) for 50 seconds. 相似文献