Computational study of the conformational space of methyl 2,4-diacetyl-beta-D-xylopyranoside: C-4(1) and C-1(4) chairs, skew-boats ((SO)-S-2, S-1(3)), and B-3,B-o boat forms

Karamat S; Fabian WMF

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computational study of the conformational space of methyl 2,4-diacetyl-beta-D-xylopyranoside: C-4(1) and C-1(4) chairs, skew-boats ((SO)-S-2, S-1(3)), and B-3,B-o boat forms

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Computational study of the conformational space of methyl 2,4-diacetyl-beta-D-xylopyranoside: C-4(1) and C-1(4) chairs, skew-boats ((SO)-S-2, S-1(3)), and B-3,B-o boat forms

机译：甲基2,4-二乙酰基-β-D-吡喃吡喃糖苷的构象空间的计算研究：C-4（1）和C-1（4）椅子，偏斜船（（SO）-S-2，S-1 （3））和B-3，Bo船形式

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Ring and substituent rotamer conformations of methyl 2,4-diacetyl-beta-D-xylopyranoside, for which experimental results are controversial, were studied in the gas phase and in solvents of different polarity (CCl4, CHCl3, DMSO, and H2O) by B3LYP density functional theory. The C-1(4) chair is the most stable ring form in the gas phase, followed by C-4(1) and S-2(0). Solvents of increasing polarity shift the equilibrium toward the C-4(1) chair. Homodesmotic reaction energies show that the C-1(4) and S-2(0) forms are stabilized by hydrogen bonding and anomeric effects and that steric repulsion is smallest in the C-4(1) chair and largest in skew-boats.

机译：B3LYP在气相和不同极性的溶剂（CCl4，CHCl3，DMSO和H2O）中研究了甲基丙烯酸2,4-二乙酰基-β-D-吡喃吡喃糖苷的环和取代基旋转异构体构象，该实验结果有争议。密度泛函理论。 C-1（4）椅是气相中最稳定的环形式，其次是C-4（1）和S-2（0）。极性增加的溶剂会使平衡向C-4（1）椅子移动。同渗反应的能量表明，C-1（4）和S-2（0）的形式通过氢键和异头作用得以稳定，并且空间排斥在C-4（1）椅子中最小，而在斜船中最大。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第23期|共8页
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Karamat S; Fabian WMF;
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BETA-D-XYLOPYRANOSIDES; ALPHA-D-GLUCOPYRANOSE; INTRAMOLECULAR HYDROGEN-BONDS; CONTINUUM DIELECTRIC THEORY; POTENTIAL-ENERGY SURFACES; PROPER BASIS-SET; MONO-O-ACETYL; FORCE-FIELD; NMR-SPECTROSCOPY; GAS-PHASE;

机译：β-D-羟基吡喃糖苷;α-D-葡糖烷基糖;分子内氢键;连续介电理论;势能表面;适当的基础设定;单-O-乙酰基;力场;核磁共振谱;

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1. Computational study of the conformational space of methyl 2,4-diacetyl-beta-D-xylopyranoside: C-4(1) and C-1(4) chairs, skew-boats ((SO)-S-2, S-1(3)), and B-3,B-o boat forms [J] . Karamat S, Fabian WMF The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第23期

机译：甲基2,4-二乙酰基-β-D-吡喃吡喃糖苷的构象空间的计算研究：C-4（1）和C-1（4）椅子，偏斜船（（SO）-S-2，S-1 （3））和B-3，Bo船形式
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机译：甲基甲基化构象空间的计算研究，4-二乙酰-B-D-二甲苯吡喃糖苷：4C1和1C4椅子，偏斜艇（2SO，1S3）和B3，O船形成

Computational study of the conformational space of methyl 2,4-diacetyl-beta-D-xylopyranoside: C-4(1) and C-1(4) chairs, skew-boats ((SO)-S-2, S-1(3)), and B-3,B-o boat forms

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