The effect of steric hindrance on the association of telluradiazoles through Te-N secondary bonding interactions

被引:100
作者
Cozzolino, AF [1 ]
Britten, JF [1 ]
Vargas-Baca, I [1 ]
机构
[1] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada
关键词
D O I
10.1021/cg050260y
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
DFT calculations were used to compare the magnitude of steric repulsion to the strength of secondary bonding interactions (SBIs) in the (Te-N)(2) supramolecular synthon to explain or predict the supramolecular structures assembled by two derivatives of the 1,2,5-telluradiazole ring: benzo-2,1,3-telluradiazole (4c) and 3,6-dibromobenzo-2,1,3-telluradiazole (5). The crystallographically determined structures were consistent with the computational predictions. In sharp contrast with the previously known structures of its sulfur and selenium analogues, 4c forms infinite ribbon chains in the solid state with 2.6;2(7)-2.720(7) angstrom Te-N SBIs. Steric hindrance in 5 restricted the supramolecular association to form discrete dinners with 2.697(8) angstrom Te-N SBIs. In addition to discrete dinners, the dibromo derivative crystallizes as solvated dimers in 5-DMSO with 2.834(5) angstrom Te-O SBIs. Other weaker SBIs were identified in the crystal lattices and were assessed by the computational method.
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页码:181 / 186
页数:6
相关论文
共 55 条
[1]   Structure and reactivity of [{Te(NMe(2))(2)}(infinity)]; Application to the preparation of metalloorganic tellurium(II) compounds [J].
Allan, RE ;
Gornitzka, H ;
Karcher, J ;
Paver, M ;
Rennie, MA ;
Russell, CA ;
Raithby, PR ;
Stalke, D ;
Steiner, A ;
Wright, DS .
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1996, (08) :1727-1730
[2]  
[Anonymous], 1998, SHELX97 INCLUDES SHE
[3]  
BAERENDS EJ, 2004, 200401 ADF SCM VRIJ
[4]   1,2,5-TELLURADIAZOLE, C2H2N2TE [J].
BERTINI, V ;
DAPPORTO, P ;
LUCCHESINI, F ;
SEGA, A ;
DEMUNNO, A .
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1984, 40 (APR) :653-655
[5]   Kohn-Sham density functional theory: Predicting and understanding chemistry [J].
Bickelhaupt, FM ;
Baerends, EJ .
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 15, 2000, 15 :1-86
[6]  
BJORGVINSSON M, 1992, EUR J SOL STATE INOR, V29, P759
[7]  
BJORGVINSSON M, 1990, INORG CHEM, V29, P5140
[8]   VAN DER WAALS VOLUMES + RADII [J].
BONDI, A .
JOURNAL OF PHYSICAL CHEMISTRY, 1964, 68 (03) :441-+
[9]  
*BRUK AXS, 1995, SMART SAINT
[10]  
*BRUK AXS INC, 1998, P4P2TWIN