主族元素AB4型含氧酸根的成键分析——推荐一个研究型计算化学实验

doi:10.3866/PKU.DXHX202108101

Abstract

Abstract:

A research-oriented computational chemistry experiment for senior undergraduates is presented. The AB₄-type oxyacid negative ions of the main group elements are examples of the types of chemical bonding discussed in theoretical courses of inorganic and structural chemistry, yet the results are controversial. In this experiment, we use common quantum chemistry software to analyze chemical bonding, verify assumptions, and draw conclusions by computational chemistry methods. Through this experiment, students will practice the use of quantum chemical calculations and thus deepen their understanding of basic chemical knowledge.

Key words: Molecular orbital theory, Chemical bond, Computational chemistry experiment

Wenhua Xu, Anyang Li, Kefen Yue. Bonding Analysis of AB₄-Type Oxyacid Negative Ions of Main Group Elements: A Recommendation of a Research-Oriented Computational Chemistry Experiment[J].University Chemistry, 2022, 37(2): 2108101.

Figures/Tables 6

References 15

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输入文件				说明
%mem=500mb				指定分配给该计算作业的内存大小
%chk=so4.chk				保存计算的中间文件
#p opt freq b3lyp/6-31G(d)				计算的类型和采用的方法
SO4[2?]				对计算作业的说明
?2 1				分子的电荷和自旋多重度
S	0.00000000	0.00000000	0.00000000	所有原子的笛卡尔坐标
O	0.00000000	0.00000000	1.49444762
O	?0.00000000	?1.40897873	?0.49814921
O	?1.22021137	0.70448936	?0.49814921
O	1.22021137	0.70448936	?0.49814921

性质	数据	说明
S—O的键长	152 pm	实验参考值为149 pm
S—O的键级	1.09	基于NAO轨道的Wiberg键级
S—O σ成键轨道的组成	32 (25/73/2) + 68 (24/76)	百分比表示，格式：S (3s/3p/3d) + O (2s/2p)
sp类型的孤对电子轨道	100 (76/24)	百分比表示，格式：O (2s/2p)
p类型的孤对电子轨道	100 (0/100)	百分比表示，格式：O (2s/2p)
S—O σ^*反键轨道	68 (25/73/2) + 32 (24/76)	百分比表示，格式：S (3s/3p/3d) + O (2s/2p)
基于NBO的二价微扰能	52–70 kJ?mol^?1	O的LP-p轨道和S—O的σ^*反键轨道的相互作用

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Bonding Analysis of AB₄-Type Oxyacid Negative Ions of Main Group Elements: A Recommendation of a Research-Oriented Computational Chemistry Experiment

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Bonding Analysis of AB4-Type Oxyacid Negative Ions of Main Group Elements: A Recommendation of a Research-Oriented Computational Chemistry Experiment

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Bonding Analysis of AB₄-Type Oxyacid Negative Ions of Main Group Elements: A Recommendation of a Research-Oriented Computational Chemistry Experiment