A POSSIBLE CRYSTAL-STRUCTURE OF 1,2-DIMETHOXYETHANE - PREDICTION BASED ON A LATTICE VARIABLE MOLECULAR-DYNAMICS

被引：8

作者：

ARIKAWA, T

TAJIMA, N

TSUZUKI, S

TANABE, K

HIRANO, T

机构：

[1] OCHANOMIZU UNIV, FAC SCI, DEPT CHEM, BUNKYO KU, TOKYO 112, JAPAN

[2] UNIV TOKYO, FAC ENGN, DEPT APPL CHEM, BUNKYO KU, TOKYO 113, JAPAN

[3] NATL INST MAT & CHEM RES, TSUKUBA, IBARAKI 305, JAPAN

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 339卷

关键词：

D O I：

10.1016/0166-1280(95)04162-Y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using a newly developed method based on a lattice-constant variable molecular dynamics, the crystal structure of 1,2-dimethoxyethane (DME) has been predicted to consist of TGT conformers packed in Pnaa spatial symmetry. The prediction was carried out using our MDCP (Molecular Dynamics for Crystal Packing) program with van der Waals potentials of the MM3 force field and partial charges fitted to ab initio molecular orbital electrostatic potential. The predicted TGT conformation in the crystal agrees with the results of infrared absorption spectroscopy on solid DME. The packing analysis shows that the preference of TGT over TTT (in the gas phase TTT is the most stable) is mainly due to the Coulombic attractions between intermolecular O...CH2 pairs as well as the Coulombic repulsions between intermolecular O...O pairs.

引用

页码：115 / 124

页数：10

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