Comparison of σ/π-hole aerogen-bonding interactions based on C2H4•••NgOX2 (Ng = Kr, Xe; X= F, Cl, Br) complexes

被引：4
|
作者：
Deng, Yiqiang [1 ]
Zanzhang [2 ]
Cao, Weiliang [3 ]
Liu, Yuan [2 ]
Zheng, Baishu [2 ]
Wang, Zhaoxu [2 ]
机构：
[1] Guangdong Univ Petrochem Technol, Coll Chem Engn, Key Lab Inferior Crude Oil Upgrade Proc Guangdong, Maoming 525000, Guangdong, Peoples R China
[2] Hunan Univ Sci & Technol, Sch Chem & Chem Engn, Key Lab Theoret Organ Chem & Funct Mol, Minist Educ,Hunan Prov Key Lab Controllable Prepa, Xiangtan 411201, Peoples R China
[3] Hainan Vocat Univ Sci & Technol, Haikou 571126, Hainan, Peoples R China
来源：
JOURNAL OF MOLECULAR MODELING | 2022年 / 28卷 / 11期
关键词：
Aerogen-bonding interaction; AIM; Non-covalent interaction (NCI) index; LMO-EDA energy decomposition; LONE PAIR-PI; ELECTRON-DENSITY; HALOGEN BOND; HYDROGEN; DESIGN; DEGRADATION; CHEMISTRY; CATALYSTS; CARBONS; POLYMER;
D O I：
10.1007/s00894-022-05290-w
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The geometric structure, energy properties, and electronic properties of the aerogen-bonding interaction formed by C2H4 and NgOX(2) (Ng = Kr, Xe; X =F, Cl, Br) have been studied at the B2PLYP-D3(BJ)/ aug-cc-pVTZ (PP) level. Two kinds of aerogen-bonding interactions were observed among the title systems: the sigma-hole and the pi-hole complexes. The sigma-hole aerogen-bonding complex has a binding energy in the range of -6.29 similar to -8.17 kcal/mol, which is the most stable. The binding energies of C2H4 center dot center dot center dot NgOX(2) increased as X =F < Cl < Br and Ng = KrOX2 < XeOX2 for the sigma/pi-hole aerogen-bonding complexes. The atoms in molecules (AIM), the non-covalent interaction (NCI) index, and the LMO-EDA energy decomposition analysis were adopted to study the nature of the sigma/pi-hole aerogen-bonding interaction. The results show that the electrostatic term contributes the most to the total interaction energy for the sigma/pi-hole aerogen-bonding complexes.
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页数：8
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