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121.
用ab initio能量解析梯度法,在UHF(RHF)/3-21G水平上优化得到AlCn,AlCn+(n=1~3)的四十三个构型,在RHF(UHF)/3-21G水平上优化得到AlC4,AlC4+的二十六个构型,CISD能量.从能量角度所研究的AlCn,AlCn+(n=1~4)构型中,最稳定的构型均是线性构型,且Al全都在端点上,同文献报导的理论和实验结果相一致.此外,还研究了原子簇的离子化能,原子平均结合能以及原子簇的碎片化通道和碎片化能,并计算了上述最稳定构型的谐振动光谱常数. 相似文献
122.
123.
以Mg(NO3)2,Ca(NO3)2,Eu(NO3)3,Bi(NO3)3和Si(OC2H5)4为反应物,采用溶胶-凝胶法,在比较低的温度,首次合成0.701molMgO-0.175molCaO-1.25molSiO2:0.06molEu^3+,0.002molBi^3+(加入Li^+作为电荷补偿剂)发光体,得到了最佳合成条件,研究了由溶胶向凝胶转变和凝胶向发光晶体的转变过程,探讨了发光体在不同激光 相似文献
124.
125.
The 1205 classical isomers of fullerene C58, as well as one quasi-fullerene C58 isomer with a heptagonal ring (labeled as Cs:hept) have been investigated by the quantum chemical methods PM3, HCTH/3-21G, and B3LYP/6-31G(d). Isomer C3v:0001, which has the lowest number of adjacent pentagons, is predicted to be the most stable isomer, but the quasi-fullerene isomer Cs:hept is only 2.50 kcal mol-1 higher in energy. Systematic investigations of the electronic properties of C3v:0001 and Cs:hept find that the C3v:0001 isomer has high vertical electron affinity (3.19 eV). The nucleus-independent chemical shifts (NICS) value at the center of Cs:hept (-5.1 ppm) is more negative than that of C60 (-2.8 ppm). The NICS value at the center of the heptagonal ring in Cs:hept (-2.5 ppm) indicates weakly aromatic character. In contrast, the C58(6-) and C58(8-) ions of the C3v:0001 and Cs:hept geometries possess large aromatic character, with NICS values between -14.0 and -26.2 ppm. To clarify the thermodynamic stabilities of C58 isomers at different temperatures, the entropy contributions are taken into account on the basis of the Gibbs energy at the B3LYP/6-31G(d) level. The C3v:0001 isomer prevails in a wide range of temperatures, and the Cs:hept isomer is also an important component around 2800 K. The IR spectra of C58 isomers are simulated to facilitate experimental identification of different isomers. In addition, the electronic spectra and the second-order hyperpolarizabilities are predicted by ZINDO and the sum-over-states model. The static second-order hyperpolarizability of the C3v:0001 isomer is 96.5 % larger than that of C60, and its second-order hyperpolarizabilities at external field frequencies are at least nine times larger than those of C60. 相似文献
126.
A novel diterpene derivative, 5-methyl-5-(4,8,12-trimethyl-tridecyl)-dihydro-furan-2-one (1) and a new chromone, 5-hydroxy-7-methoxy-3-methyl-chromen-4-one (2), along with a known compound, phytol (3) have been isolated from the aerial parts of Hypericum perforatum. Their structures were established on the basis of spectroscopic analysis and by comparison with published values. 相似文献
127.
The Randić index of an organic molecule whose molecular graph is G is the sum of the weights (d(u)d(v))−1/2 of all edges uv of G, where d(u) and d(v) are the degrees of the vertices u and v in G. We give a sharp lower bound on the Randić index of conjugated trees (trees with a perfect matching) in terms of the number
of vertices. A sharp lower bound on the Randić index of trees with a given size of matching is also given
Mei Lu: Partially supported by NNSFC (No. 60172005)
Lian-zhu Zhang: Partially supported by NNSFC (No. 10271105)
Feng Tian: Partially supported by NNSFC (No. 10431020) 相似文献
128.
129.
Dilithiated N,N′‐dimethyl‐piperazine, LiCH2N(CH2CH2)2 NCH2Li ( 2 ) was prepared by transmetallation of N,N′‐bis(trimethylstannylmethyl)‐piperazine ( 1 ) with nBuLi and was isolated as a highly pyrophoric yellowish powder in high yield. Compound 2 was characterized by elemental analysis and was reacted as difunctional aminomethylating reagent with dialkyl‐earth metal chlorides, R2MCl (M = Al, Ga; R = Me, tBu) which resulted in the formation of spirocyclic adducts of N,N′‐bis(dialkylmetallamethyl)‐piperazine and unreacted dialkylmetal chlorides, [(Me2AlCl)Me2AlCH2N(CH2CH2)2NCH2AlMe2(ClAlMe2)] ( 3 ) and [(tBu2GaCl)tBu2GaCH2N(CH2CH2)2NCH2GatBu2(ClGatBu2)] ( 4 ) with five‐membered rings. Compounds 1 , 3 and 4 were identified by NMR‐spectroscopy (1H, 13C, 119Sn for 1 , 27Al for 3 ), mass spectra (EI, for 1 ) and by crystal structure determinations. 相似文献
130.
Chunfu Zhang Yongxian Wang Haibin Tian Duanzhi Yin 《Journal of Radioanalytical and Nuclear Chemistry》2002,253(2):313-316
A method for 103Pd molecular plating onto the surface of the copper rod is reported. The optimal composition of the plating bath was: palladium chloride 2 g/l, ammonium hydroxide (28%) 150 ml/l, sodium hypophosphite 12 g/l, and ammonium chloride 37 g/l. The whole procedure of 103Pd molecular plating will last 50 minutes at 40 °C. This article provides valuable experience for the preparation of 103Pd seeds. 相似文献