PREDICTING X-RAY-DIFFRACTION INTENSITY DISTRIBUTIONS FOR ONE-DIMENSIONAL INCLUSION-COMPOUNDS VIA LOCAL-DENSITY FUNCTIONAL CALCULATIONS

被引:2
作者
HARRIS, KDM [1 ]
GEORGE, AR [1 ]
THOMAS, JM [1 ]
机构
[1] UCL ROYAL INST GREAT BRITAIN, DAVY FARADAY RES LAB, LONDON W1X 4BS, ENGLAND
来源
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1993年 / 89卷 / 12期
关键词
D O I
10.1039/ft9938902017
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
We investigate whether certain features of the X-ray diffraction (XRD) pattern arising from the guest molecules in one-dimensional inclusion compounds can be predicted and rationalized on the basis of the electron-density distribution computed for the periodic guest structure in the inclusion compound. Specifically, we note that in the XRD patterns of diacyl peroxide/urea inclusion compounds, scattering in reciprocal lattice planes (hkl)g with odd I is significantly more intense than that in the adjacent reciprocal lattice planes with even I, whereas for alkane/urea inclusion compounds there is a monotonic decrease in intensity as I is increased. Local density functional methods have been used to compute the electron-density distributions for the guest structures in the dioctanoyl peroxide/urea and decane/urea inclusion compounds; and the methodology required to use this information to calculate the XRD intensities 1(hkl)g , as a function of I index, is described. It is demonstrated that XRD intensity distributions derived from the computed guest electron densities do indeed predict correctly the contrasting relationships between 1(hkl)g and I, observed experimentally, for the diacyl peroxide/urea and alkane/urea inclusion compounds.
引用
收藏
页码:2017 / 2021
页数:5
相关论文
共 20 条
[1]   CONFORMATIONS OF NORMAL-ALKANES IN UREA INCLUSION ADDUCTS [J].
CASAL, HL .
JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (06) :2232-2234
[2]   The reflexion of X-rays from imperfect crystals [J].
Darwin, CG .
PHILOSOPHICAL MAGAZINE, 1922, 43 (257) :800-829
[3]   AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].
DELLEY, B .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517
[4]   ANHARMONIC VIBRATION OF N-PARAFFIN MOLECULES IN UREA ADDUCTS [J].
FUKAO, K ;
MIYAJI, H ;
ASAI, K .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (11) :6360-6368
[5]   ROTATIONAL AND TRANSLATIONAL MOTIONS OF N-NONADECANE IN THE UREA INCLUSION COMPOUND AS EVIDENCED BY INCOHERENT QUASI-ELASTIC NEUTRON-SCATTERING [J].
GUILLAUME, F ;
SOURISSEAU, C ;
DIANOUX, AJ .
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1991, 88 (09) :1721-1739
[6]   STRUCTURAL ASPECTS OF UREA INCLUSION-COMPOUNDS AND THEIR INVESTIGATION BY X-RAY-DIFFRACTION - A GENERAL DISCUSSION [J].
HARRIS, KDM ;
THOMAS, JM .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1990, 86 (17) :2985-2996
[7]   STRUCTURAL-PROPERTIES OF ALPHA,OMEGA-DIBROMOALKANE UREA INCLUSION-COMPOUNDS - A NEW TYPE OF INTERCHANNEL GUEST MOLECULE ORDERING [J].
HARRIS, KDM ;
SMART, SP ;
HOLLINGSWORTH, MD .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1991, 87 (20) :3423-3429
[8]  
HARRIS KDM, 1993, CHEM BRIT, V29, P132
[9]   STRUCTURAL-PROPERTIES OF THE GUEST SPECIES IN DIACYL PEROXIDE UREA INCLUSION-COMPOUNDS - AN X-RAY-DIFFRACTION INVESTIGATION [J].
HARRIS, KDM ;
HOLLINGSWORTH, MD .
PROCEEDINGS OF THE ROYAL SOCIETY-MATHEMATICAL AND PHYSICAL SCIENCES, 1990, 431 (1882) :245-269
[10]  
HARRIS KR, UNPUB