Competition between Halogen Bonding and π-Hole Interactions Involving Various Donors: The Role of Dispersion Effects

被引：34
|
作者：
Bauza, Antonio [1 ]
Frontera, Antonio [1 ]
机构：
[1] Univ Illes Balears, Dept Quim, Palma De Mallorca 07122, Baleares, Spain
来源：
CHEMPHYSCHEM | 2015年 / 16卷 / 14期
关键词：
ab initio calculations; atoms in molecules; dispersion corrections; noncovalent interactions; sigma-/pi-hole complexes; SIGMA-HOLE; COMPLEXES; CL; STEREOCHEMISTRY; MOLECULES; STRENGTHS; SHAPE; CCH; CH3; NC;
D O I：
10.1002/cphc.201500542
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：
In this study several sigma-and pi-hole complexes between IF and pnicogen ZO(2)F (Z=P, As), chalcogen ChO(3) (Ch=S, Se) and tetrel TrOF2 (Tr=Si, Ge)-bearing compounds were optimized at the RI-MP2/def2-TZVPD level of theory. All complexes were characterized as minima by frequency analysis calculations. In addition, a comparative CCSD(T) and DFT (with and without dispersion correction) study using the BP86, B3LYP and M06-2X method was done in order to analyze the role of dispersion effects in the sigma-/pi-hole binding. Finally the Bader's AIM analysis of several complexes was performed to further characterize the interactions discussed herein.
引用
收藏
页码：3108 / 3113
页数：6
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