Supramol -: a program for structure analysis of intercalates using molecular simulations:: the structure of VOPO4•C6H4O2

被引：5

作者：

Koudelka, B ^{[1
]}

Capkova, P ^{[1
]}

机构：

[1] Charles Univ Prague, Fac Math & Phys, Dept Chem Phys & Opt, CR-12116 Prague 2, Czech Republic

来源：

JOURNAL OF MOLECULAR MODELING | 2002年 / 8卷 / 05期

关键词：

intercalation; X-ray powder diffraction; vanadyl phosphate; p-benzoquinone;

D O I：

10.1007/s00894-002-0085-x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A method of structure analysis of intercalates has been developed that uses a combination of molecular simulations with powder diffraction. The program Supramol for the determination of intercalated structures uses crystal energy minimization in conjunction with powder diffraction data. The program solves the multiple minima problem in molecular mechanics, generating initial models systematically and searching for the global energy minimum by comparing the experimental and calculated diffraction patterns. The program is compatible with the Cerius(2) modeling environment. Two intercalated crystal structures solved by Supramol are presented in the present paper: vanadyl phosphate intercalated with p-benzoquinone and the high temperature phase of vanadyl phosphate intercalated with dioxane. The structure of vanadyl phosphate intercalated with p-benzochinone is tetragonal, space group I4/m, the unit cell parameters a = 6.21 Angstrom, b = 6.21 Angstrom, c = 20.18 Angstrom and the density is rho = 2.30 g cm(-3), Z = 4. The crystal structure of vanadyl phosphate intercalated with dioxane (high temperature phase) is monoclinic, space group C2/m, unit cell parameters are: a=b=8.94 Angstrom, c = 8.22 Angstrom, alpha=gamma=90degrees, beta=106.30degrees, Z = 4, density 2.248 g cm(-3).

引用

页码：184 / 190

页数：7

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