CONTINUOUS SYMMETRY MEASURES: A NEW TOOL IN QUANTUM CHEMISTRY

被引:0
作者
Alemany, Pere [1 ,2 ]
Casanova, David [3 ,4 ]
Alvarez, Santiago [2 ,5 ]
Dryzun, Chaim [6 ,7 ]
Avnir, David [6 ,7 ]
机构
[1] Univ Barcelona, Dept Quim Fis, Barcelona, Spain
[2] Univ Barcelona, Inst Quim Teor & Computac IQTCUB, Barcelona, Spain
[3] Euskal Herriko Unibertsitatea UPV EHU, Kimika Fak, Donostia Int Phys Ctr DIPC, Donostia San Sebastian, Spain
[4] Basque Fdn Sci, IKERBASQUE, Bilbao, Spain
[5] Univ Barcelona, Dept Quim Inorgan, Barcelona, Spain
[6] Hebrew Univ Jerusalem, Inst Chem, Jerusalem, Israel
[7] Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum Chem, Jerusalem, Israel
来源
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 30 | 2017年 / 30卷
关键词
CONTINUOUS CHIRALITY ANALYSIS; TRANSITION-METAL-COMPLEXES; RANDOM SUPRAMOLECULAR STRUCTURES; N-DIMENSIONAL REPRESENTATION; MOLECULAR BUILDING-BLOCKS; CONTINUOUS SHAPE MEASURES; 2 ASYMMETRIC CENTRA; SIMILARITY MEASURES; ELECTRON-DENSITY; QUANTITATIVE CHIRALITY;
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:289 / 352
页数:64
相关论文
共 162 条
[1]  
Albright TA, 2013, ORBITAL INTERACTIONS IN CHEMISTRY, 2ND EDITION, P1, DOI 10.1002/9781118558409
[2]   Theoretical evidence of persistent chirality in D3 homoleptic hexacoordinate complexes with monodentate ligands [J].
Alemany, P ;
Alvarez, S ;
Avnir, D .
CHEMISTRY-A EUROPEAN JOURNAL, 2003, 9 (09) :1952-1957
[3]   Continuous symmetry measures of irreducible representations: application to molecular orbitals [J].
Alemany, Pere ;
Casanova, David ;
Alvarez, Santiago .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (33) :11816-11823
[4]   Electronic, structural, and optical properties of host materials for inorganic phosphors [J].
Alemany, Pere ;
Moreira, Iberio de P. R. ;
Castillo, Rodrigo ;
Llanos, Jaime .
JOURNAL OF ALLOYS AND COMPOUNDS, 2012, 513 :630-640
[5]   Electronic Structure and Symmetry in Conjugated π-Electron Systems [J].
Alemany, Pere ;
Casanova, David ;
Dryzun, Chaim .
CHEMISTRY-A EUROPEAN JOURNAL, 2011, 17 (52) :14896-14906
[6]   The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].
Allen, FH .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388
[7]   Shape maps and polyhedral interconversion paths in transition metal chemistry [J].
Alvarez, S ;
Alemany, P ;
Casanova, D ;
Cirera, J ;
Llunell, M ;
Avnir, D .
COORDINATION CHEMISTRY REVIEWS, 2005, 249 (17-18) :1693-1708
[8]   Continuous chirality measures of tetracoordinate bis(chelate) metal complexes [J].
Alvarez, S ;
Avnir, D .
DALTON TRANSACTIONS, 2003, (04) :562-569
[9]   Continuous symmetry maps and shape classification. The case of six-coordinated metal compounds [J].
Alvarez, S ;
Avnir, D ;
Llunell, M ;
Pinsky, M .
NEW JOURNAL OF CHEMISTRY, 2002, 26 (08) :996-1009
[10]  
Alvarez S, 2006, DALTON T, P2045, DOI 10.1039/b601681b