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Abstract
Using ab-initio calculation, we have explored new chemical paths for the coalescence of C60 units into higher fullerenes and novel structures. Besides the Stone–Wales paradigm used for rationalizing the fusion of fullerenes and nanotubes, we demonstrated that an alternative path exists for the fusion of two C60 units. This path uses successive “π–π” additions and subsequent bond reorganizations to lead to a specific C120 peanut-like structure. The energies of the chemical barriers, the intermediate structures, and the final product are markedly lower than their counterparts found in the chemical paths based on Stone–Wales bond rotations. The results rationalize the existence of a temperature range in which peanut-like structures are obtained during thermal treatment of peapod structures. 相似文献3.
本文利用KDV方程所对应的线性方程解所具有的光滑效应及压缩映像原理,得到了Hirota-Satsuma系统初值问题的局部和整体适定性结果. 相似文献
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Romeo D. Tadjouate Nago Paul Nayim Armelle T. Mbaveng James D. Simo Mpetga Gabin T. Mbahbou Bitchagno Badawe Garandi Pierre Tane Bruno N. Lenta Norbert Sewald Mathieu Tene Victor Kuete Augustin Silvere Ngouela 《Molecules (Basel, Switzerland)》2021,26(16)
The local botanical Imperata cylindrica in Cameroon was investigated for its antibacterial potency. The methanol extract afforded a total of seven compounds, including five hitherto unreported compounds comprising three flavonoids (1–3) and two C-15 isoprenoid analogues (4 and 5) together with known derivatives (6 and 7). The novelty of the flavonoids was related to the presence of both methyl and prenyl groups. The potential origin of the methyl in the flavonoids is discussed, as well as the chemophenetic significance of our findings. Isolation was performed over repeated silica gel and Sephadex LH-20 column chromatography and the structures were elucidated by (NMR and MS). The crude methanol extract and isolated compounds showed considerable antibacterial potency against a panel of multi-drug resistant (MDR) bacterial strains. The best MIC values were obtained with compound (2) against S. aureus ATCC 25923 (32 µg/mL) and MRSA1 (16 µg/mL). 相似文献
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Werzer O Boucher N de Silva JP Gbabode G Geerts YH Konovalov O Moser A Novak J Resel R Sferrazza M 《Langmuir : the ACS journal of surfaces and colloids》2012,28(22):8530-8536
Temperature dependent structural and morphological investigations on semiconducting dioctyl-terthiophene (DOTT) thin films prepared on silica surfaces reveals the coexistence of surface induce order and distinct crystalline/liquid crystalline bulk polymorphs. X-ray diffraction and scanning force microscopy measurements indicate that at room temperature two polymorphs are present: the surface induced phase grows directly on the silica interface and the bulk phase on top. At elevated temperatures the long-range order gradually decreases, and the crystal G (340 K), smectic F (348 K), and smectic C (360 K) phases are observed. Indexation of diffraction peaks reveals that an up-right standing conformation of DOTT molecules is present within all phases. A temperature stable interfacial layer close to the silica-DOTT interface acts as template for the formation of the different phases. Rapid cooling of the DOTT sample from the smectic C phase to room temperature results in freezing into a metastable crystalline state with an intermediated unit cell between the room temperature crystalline phase and the smectic C phase. The understanding of such interfacial induced phases in thin semiconducting liquid crystal films allows tuning of crystallographic and therefore physical properties within organic thin films. 相似文献
6.
The vibronic vapour phase photoacoustic spectrum of Br2 in the wavelength region 505–541 nm (19796–18480 cm−1) has been recorded using microphone as well as pump-probe method. Discrete vibronic bands superimposed on a monotonically
increasing continuum background towards the dissociation limit results from the overlapping B
3Π
0u
/+
← X
1Σ
g
/+
and 1Π1u
← X
1Σ
g
/+
electronic transitions. Vibronic bands originating from υ″=0 have been used to estimate the relative rate of non-radiative relaxation as a function of the excited state B
3Π0u
vibrational quantum number υ′. A comparison with the optical absorption spectroscopy of Br2 leads to the identification of three broad spectral regions between 505 and 541 nm (19796 and 18480 cm−1) on the basis of different non-radiative relaxation processes. 相似文献
7.
Blaise Kemajou Nganou Aimé G. Fankam Gabin Thierry M. Bitchagno Gaielle Sonfack Paul Nayim 《Natural product research》2019,33(18):2638-2646
Allanblackia genus, an endless source of bioactive compounds, was investigated for its antibacterial properties. The chemical study of the methanol extract from the fruits of Allanblackia gabonensis resulted in the isolation of the undescribed guttiferone BL (1) along with the known kaempferol (2), morelloflavone (3), morelloflavone 7″-O-β-D-glucopyranoside (4), β-sitosterol 3-O-β-D-glucopyranoside and β-sitosterol. Their structures were determined using spectrometry and spectroscopic techniques. The antibacterial activity was evaluated against five Gram-negative and two Gram-positive strains using a broth micro-dilution method. Compounds displayed low to significant activity against the tested bacterial strains with MICs ranging from 8 to 512 μg/mL. Morelloflavone (3) presented significant activity against E. coli ATCC8739 (MIC = 8 μg/mL) while guttiferone BL (1) exhibited low activity (MICs = 256–512 μg/mL) against all the tested strains. The crude extract also had moderate to significant activity against the tested bacterial strains. 相似文献
8.
Dicyanophthalates 3 were synthesized via Pd-catalyzed two-fold cyanation of the corresponding 4,5-dichlorophthalates with Zn(CN)2. Appropriate modification of reaction conditions allowed one-pot synthesis of the corresponding zinc phthalocyanines 7 bearing eight peripheral alkyl ester groups. Powder X-ray diffraction study of a mesogenic zinc phthalocyanine bearing branched alkyl substituents revealed a rare case of a transition between two columnar rectangular liquid crystalline mesophases with different symmetry. 相似文献
9.
Glucosidase-catalysed synthesis of glucosides with a spacer arm on the anomeric carbon is reported. By using the acceptor as solvent at an elevated temperature, much higher yields of product have been obtained than previously observed. 相似文献
10.
Grigoriev FV Gabin SN Romanov AN Sulimov VB 《The journal of physical chemistry. B》2008,112(48):15355-15360
We present results of the investigation of the cavity creation/annihilation effect in view of formation of the protein-ligand (PL) complexes. The protein and ligand were considered as rigid structures. The change of the cavity creation/annihilation free energy DeltaG(cav) was calculated for three PL complexes using the thermodynamic integration procedure with the original algorithm for growing the interaction potential between the cavity and the water molecules. The thermodynamic cycle consists of two stages, annihilation of the cavity of the ligand for the unbound state and its creation at the active site of the protein (bound state). It was revealed that for all complexes under investigation, the values of DeltaG(cav) are negative and favorable for binding. The main contribution to DeltaG(cav) appears due to the annihilation of the cavity of the ligand. All computations were made using the parallel version of CAVE code, elaborated in our preceding work. 相似文献