ENTHALPIES OF FORMATION AND BOND-ENERGIES IN LITHIUM, BERYLLIUM, AND BORON DERIVATIVES - A THEORETICAL ATTEMPT FOR DATA RATIONALIZATION

被引：37

作者：

SANA, M ^{[1
]}

LEROY, G ^{[1
]}

WILANTE, C ^{[1
]}

机构：

[1] CATHOLIC UNIV LOUVAIN,CHIM QUANT LAB,BATIMENT LAVOISIER,PL LOUIS PASTEUR 1,BTE 35,B-1348 LOUVAIN,BELGIUM

来源：

ORGANOMETALLICS | 1991年 / 10卷 / 01期

关键词：

D O I：

10.1021/om00047a059

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

For a set of small XYH(n) molecules (where X stands for Li, Be, or B and Y is one of the second-row atoms), we have calculated the enthalpies of formation at the MP4 = SDTQ/6-311++G(3df,2p) level of theory by using MP2 = FULL/6-31 G(d,p) fully optimized structures. The obtained values are expected to be in the range of the so-called "chemical accuracy" (+/- 1 kcal/mol). Some alkyl derivatives of the previous XYH(n) compounds have been studied at the RHF/6-31G* level (with fully optimized geometries). The theoretical enthalpies of formation reproduce most of the available experimental results in a quite satisfactory manner. All the collected (experimental or theoretical) data are used to build a bond-energy table, which includes lithium, beryllium, and boron atoms.

引用

页码：264 / 270

页数：7

共 57 条

[1] EXTENDED BASIS SET CALCULATIONS OF ATOMIZATION ENERGIES - COMPARISON OF ISOGYRIC AND DIRECT RESULTS [J].