Carboranes: chemical concepts derived from the AIM study of the experimental and theoretical electron density distribution functions

被引:57
作者
Glukhov, I. V. [1 ]
Lyssenko, K. A. [1 ]
Korlyukov, A. A. [1 ]
Antipin, M. Yu. [1 ]
机构
[1] RAS, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia
关键词
D O I
10.1039/b605811f
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
On the basis of high-resolution X-ray diffraction studies as well as quantum-chemical calculations of five carborane derivatives the peculiarities of electron density distribution functions have been analyzed. The data obtained permitted a deeper insight into the nature of unusual properties of the C-C bond in o-carborane and investigating intermolecular H center dot center dot center dot H interactions in crystal. It was shown that such an approach allows estimating the values of lattice energy for the crystals of carboranes.
引用
收藏
页码:203 / 215
页数:13
相关论文
共 31 条
[1]   Synthesis and crystal structure of an assembly of three ortho-carborane cages linked via para-phenylene units:: effect of aryl orientation on cage C-C bond lengths in C-aryl-ortho-carboranes [J].
Alekseyeva, ES ;
Fox, MA ;
Howard, JAK ;
MacBride, JAH ;
Wade, K .
APPLIED ORGANOMETALLIC CHEMISTRY, 2003, 17 (6-7) :499-508
[2]   ATOMS IN MOLECULES [J].
BADER, RFW .
ACCOUNTS OF CHEMICAL RESEARCH, 1985, 18 (01) :9-15
[3]  
Binder H, 1999, Z ANORG ALLG CHEM, V625, P1638
[4]   1-Phenyl-1,2-dicarba-closo-dodecaborane, 1-Ph-1,2-closo-C2B10H11. Synthesis, characterization, and structure as determined in the gas phase by electron diffraction, in the crystalline phase at 199 K by X-ray diffraction, and by ab initio computations [J].
Brain, PT ;
Cowie, J ;
Donohoe, DJ ;
Hnyk, D ;
Rankin, DWH ;
Reed, D ;
Reid, BD ;
Robertson, HE ;
Welch, AJ ;
Hofmann, M ;
Schleyer, PV .
INORGANIC CHEMISTRY, 1996, 35 (06) :1701-1708
[5]   Crystallographic evidence for the diene character of C2B10H10C4H4 ('benzocarborane') and a Diels-Alder reaction of its anionic nido-analogue, [C2B9H10C4H4](-): Crystal structures of C2B10H10C4H4 and C2B10H10C4H6 [J].
Copley, RCB ;
Fox, MA ;
Gill, WR ;
Howard, JAK ;
MacBride, JAH ;
Peace, RJ ;
Rivers, GP ;
Wade, K .
CHEMICAL COMMUNICATIONS, 1996, (17) :2033-2034
[6]   Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities [J].
Espinosa, E ;
Molins, E ;
Lecomte, C .
CHEMICAL PHYSICS LETTERS, 1998, 285 (3-4) :170-173
[7]  
Frisch, 2016, GAUSSIAN16 REVISIONC
[8]   Conceptual density functional theory [J].
Geerlings, P ;
De Proft, F ;
Langenaeker, W .
CHEMICAL REVIEWS, 2003, 103 (05) :1793-1873
[9]   1,2-DEHYDRO-ORTHO-CARBORANE [J].
GINGRICH, HL ;
GHOSH, T ;
HUANG, Q ;
JONES, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (10) :4082-4083
[10]   C-C bond variation in the 1-phenyl-o-carborane:: Steric versus electronic effects [J].
Glukhov, IV ;
Antipin, MY ;
Lyssenko, KA .
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2004, (07) :1379-1384