On the distribution of local molecular symmetry in crystals

被引：9

作者：

Brancato, G ^{[1
]}

Zerbetto, F ^{[1
]}

机构：

[1] Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 48期

关键词：

D O I：

10.1021/jp002156r

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：

Application of the continuous symmetry measure to several hundred crystals that contain benzene, dichloromethane, chloroform, and acetone shows that the probability of finding the structures of these molecules distorted decreases exponentially with the amount of symmetry lowering. The implications of this trend are discussed in terms of B3LYP/6-31G* calculations and Boltzmann population.

引用

页码：11439 / 11442

页数：4

共 20 条

[1] CORRELATION-ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS - A COORDINATE-SPACE MODEL
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) : 1053 - 1062
[2] A HAUSDORFF CHIRALITY MEASURE
BUDA, AB
MISLOW, K
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (15) : 6006 - 6012
[3] *CAMBR CRYST DAT C, CAMBR STRUCT DAT
[4] FRISCH MJ, 1995, GAUSSIAN 94 REV B 2
[5] Relationship between chirality content and stereoinduction: Identification of a chiraphore
Gao, DQ
Schefzick, S
Lipkowitz, KB
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (40) : 9481 - 9482
[6] CHIRAL INTERACTIONS IN BIOMOLECULES
GILAT, G
[J]. CHEMICAL PHYSICS LETTERS, 1985, 121 (1-2) : 9 - 12
[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES
HEHRE, WJ
DITCHFIELD, R
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) : 2257 - +
[8] Quantitative chirality in structure-activity correlations.: Shape recognition by trypsin, by the D2 dopamine receptor, and by cholinesterases
Keinan, S
Avnir, D
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (24) : 6152 - 6159
[9] Quantitative symmetry in structure-activity correlations:: The near C2 symmetry of inhibitor/HIV protease complexes
Keinan, S
Avnir, D
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (18) : 4378 - 4384
[10] BENZENE IS NOT VERY RIGID
LIPKOWITZ, KB
PETERSON, MA
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (01) : 121 - 125

← 1 2 →