Functional Materials in Universities of Shandong

Dezhou, China

Functional Materials in Universities of Shandong

Dezhou, China
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Zhu X.,Yancheng Institute of Technology | Zhou X.,Yancheng Institute of Technology | Zhang W.,Yancheng Institute of Technology | Xiang D.,Yancheng Institute of Technology | Wu P.,Functional Materials in Universities of Shandong
Russian Journal of General Chemistry | Year: 2015

The regioselective pyrolysis of sec-butyl methyl (trithio)carbonate was calculated at the MP2/6-31G(d) level in the Gaussian program. Twelve possible pathways were calculated. Nine of them gave the desired alkene products, 1-butene, E-butene, and Z-butene, and the other three, the rearrangement products, sec-butyl methyl ether and butanone for sec-butyl methyl carbonate and sec-butyl methyl thioether and butane-2-thione for sec-butyl methyl trithiocarbonate. It was shown that the two-step mechanism, including the carbonyl oxygen- or thion sulfur atom-involved six-membered ring transition state, as rate-determining step, is a preferred mechanism of the pyrolysis. The calculated product distribution is consistent with the experimental data on the pyrolysis of sec-butyl methyl carbonate. The product distribution for sec-butyl methyl trithiocarbonate was also predicted by the MP2/6-31G(d) method. © 2015 Pleiades Publishing, Ltd.


Wu P.,Functional Materials in Universities of Shandong | Truong J.,Georgia State University | Huang Y.,University of Cincinnati | Li J.,CAS Hefei Key Laboratory of Novel Thin Film Solar Cells
Journal of Theoretical and Computational Chemistry | Year: 2013

MP2/6-31+G(d,p)//MP2/6-31G(d) method was employed to investigate the pyrolyses of O-sec-butyl S-methyl xanthate (Chugeav reaction) and S-sec-butyl O-methyl xanthate, which gave regioselective products of E-butene, Z-butene and 1-butene. Both procedures were found to have 13 possible pathways, of which nine pathways would generate the alkene products. For O-sec-butyl S-methyl xanthate, the computational results indicated that the most favorable three pathways corresponded to a two-step mechanism, with the rate-determining step to be a thion sulfur atom involved six-membered ring transition states. The calculated products distribution was consistent with the experimental observations. However, for S-sec-butyl O-methyl xanthate, thiol-participated four-membered ring transition states were found to be more energetically favored than the six-membered ring transition state to produce 1-butene, which can be attributed to a larger sulfur atomic size than an oxygen atom. As the calculation result, only trace amount of 1-butene could be obtained with a major product being E-butene and Z-butene as a minority. © 2013 World Scientific Publishing Company.


Guo F.,Functional Materials in Universities of Shandong
Journal of Coordination Chemistry | Year: 2012

Two coordination polymers, [Cd(L1)(bib)]n (1) and [Cd(L2)(bib)0.5]n (2) [H2L1=5- hydroxyisophthalic acid, H2L2=5-methylisophthalic acid and bib=1,4-bis(2-methyl-imidazol-1- yl)butane], have been synthesized and characterized by IR, elemental analysis, and X-ray diffraction. Compound 1 shows a 2-D layer structure and 2 is a two-fold interpenetrated 3-D pcu topology. The results suggest that the 5-position group affects the structure of coordination polymers. Luminescence properties of 1 and 2 are investigated. © 2012 Taylor & Francis.


Wu P.,Functional Materials in Universities of Shandong | Li J.,CAS Hefei Key Laboratory of Novel Thin Film Solar Cells
Journal of Theoretical and Computational Chemistry | Year: 2014

MP2/6-31G(d) was employed to investigate the theoretical calculations on the pyrolysis of alkyl methyl (thion)carbonates, where alkyl groups referred to ethyl, isopropyl and t-butyl groups. Nine possible pathways were considered for the pyrolysis of alkyl methyl thioncarbonates, while only seven possible pathways were found to pyrolyze alkyl methyl carbonates. Both of them had three pathways to generate the desired alkene products. Not only thermal elimination pathways were calculated, other possible mechanisms, such as rearrangements and nucleophilic substitutions, were also considered. The progress of the reactions was also investigated by the calculation of Wiberg bond indices at MP2/6-31G(d) level. © 2014 World Scientific Publishing Company.


Xu G.,Functional Materials in Universities of Shandong | Guo F.,Functional Materials in Universities of Shandong
Journal of Coordination Chemistry | Year: 2013

Two new cadmium(II) coordination polymers, [Cd2(nda)2(L1)]n (1) and [Cd(nda)(L2)0.5]n (2), were hydrothermally synthesized with 1,4- naphthalenedicarboxylic acid (H2nda) and auxiliary N-donor coligands [L1 = 1,5-bis(2-methyl-imidazol-1-yl)pentane and L2=4,4'-bis(2-methyl-imidazol-1- ylmethyl) biphenyl]. Single-crystal X-ray diffraction analyses showed that the topological networks are different when the N-donor ligands are changed. Compound 1 showed a (416.65) topology and 2 showed a twofold interpenetrating pcu topology. © 2013 Taylor and Francis.

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