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Int. J. Mol. Sci., Volume 4, Issue 10 (October 2003), Pages 537-561

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Research

Open AccessArticle Structure of Stacked Dimers of N-Methylated Watson–Crick Adenine–Thymine Base Pairs
Int. J. Mol. Sci. 2003, 4(10), 537-547; doi:10.3390/i4100537
Received: 1 April 2003 / Accepted: 1 September 2003 / Published: 29 September 2003
Cited by 14 | PDF Full-text (266 KB) | HTML Full-text | XML Full-text
Abstract
The structure of two isomeric stacked dimers of Watson-Crick 9-methyladenine-1-methylthymine pairs was fully optimized using an approximate density functional theory (DFT) method augmented with an empirical dispersion interaction. The results of the calculations reveal that head-to-tail (AT-TA) and head-to-head (AT-AT) dimers possess a
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The structure of two isomeric stacked dimers of Watson-Crick 9-methyladenine-1-methylthymine pairs was fully optimized using an approximate density functional theory (DFT) method augmented with an empirical dispersion interaction. The results of the calculations reveal that head-to-tail (AT-TA) and head-to-head (AT-AT) dimers possess a significantly different geometry. The structure of both complexes is stabilized by vertical CH…O and C-H…N hydrogen bonds with the participation of the hydrogen atoms of the methyl groups. The energy of hydrogen bonding and stacking interactions was additionally calculated using the MP2/6-31G*(0.25) method. Differences in the mutual arrangement of the base pairs in two isomeric dimers lead to significant changes of intra and interstrand stacking interaction energies. Full article
Open AccessArticle An Acid Exchanged Montmorillonite Clay-Catalyzed Synthesis of Polyepichlorhydrin
Int. J. Mol. Sci. 2003, 4(10), 548-561; doi:10.3390/i4100548
Received: 8 April 2003 / Accepted: 2 September 2003 / Published: 30 September 2003
Cited by 20 | PDF Full-text (302 KB) | HTML Full-text | XML Full-text
Abstract
“Maghnite”, a montmorillonite sheet silicate clay, exchanged with protons to produce “H-Maghnite” is an efficient catalyst for cationic polymerisation of many heterocyclic and vinylic monomers (Belbachir, M. U.S. Patent. 066969.0101 –2001). The structural compositions of both “Maghnite” and “H-Maghnite” have already been determined.
[...] Read more.
“Maghnite”, a montmorillonite sheet silicate clay, exchanged with protons to produce “H-Maghnite” is an efficient catalyst for cationic polymerisation of many heterocyclic and vinylic monomers (Belbachir, M. U.S. Patent. 066969.0101 –2001). The structural compositions of both “Maghnite” and “H-Maghnite” have already been determined. Epichlorhydrin monomer, which is polymerizable by a cationic process (Odian,G. La Polymerisation: Principes et Applications; Ed.Technica: New York, 1994; pp 222-226), was used to elucidate the polymerization cationic character. The polymerization was performed under optimum conditions at 20°C. Experiments revealed that the polymerisation induced by “H-Maghnite” proceeds in bulk. In bulk polymerization, Epichlorhydrin conversion increases with increasing “H-Maghnite” concentration and temperature. Full article

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