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.

引用

页数：8

共 50 条

[21] Structure and bonding studies of ClX-C2H4 (X = H or Br) van der Waals complexes
Lin, Z.
Bytheway, I.
Chemical Physics Letters, 240 (5-6):
[22] HYDRIDE AFFINITIES OF HALOGEN SUBSTITUTED CARBOCATIONS - THE C2H4X+ (X = F, CL OR BR) CATIONS
REYNOLDS, CH
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1992, 91 : 257 - 263
[23] Interplay between Beryllium Bonds and Anion-π Interactions in BeR2:C6X6:Y- Complexes R = H, F and Cl, X = H and F, and Y = Cl and Br)
Marin-Luna, Marta
Alkorta, Ibon
Elguero, Jose
Mo, Otilia
Yanez, Manuel
MOLECULES, 2015, 20 (06): : 9961 - 9976
[24] STRUCTURE AND RELATIVE STABILITY OF HALOGENATED CARBOCATIONS - THE C2H4X+ AND C4H8X+ (X = F, CL, BR) CATIONS
REYNOLDS, CH
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (22) : 8676 - 8682
[25] Magnetic and transport properties of (BEDT-TTF)(2)X center dot Sol (X=Br, Cl; Sol=C2H4(OH)(2), C3H6(OH)(2))
Miyazaki, A
Yamaguchi, K
Enoki, T
Saito, G
SYNTHETIC METALS, 1997, 86 (1-3) : 2033 - 2034
[26] Structure and relative stability of halogenated carbocations. The C2H4X+ and C4H8X+ (X = F, Cl, Br) cations
1600, (114):
[27] Impact of deformation energy on the hydrogen bonding interactions in gas phase 3-X catechol•••H2O complexes (X = H, F, Cl, Br): The effect of approach of a water molecule
Deb, Debojit Kumar
Sarkar, Biplab
CHEMICAL PHYSICS, 2016, 472 : 95 - 104
[28] STRUCTURE AND BONDING STUDIES OF CLX-C2H4 (X=H OR BR) VAN-DER-WAALS COMPLEXES
LIN, ZY
BYTHEWAY, I
CHEMICAL PHYSICS LETTERS, 1995, 240 (5-6) : 541 - 546
[29] Halogen bonding interactions in the XC5H4N···YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes
Yuanyuan Sun
Bo Shi
Xueying Zhang
Yanli Zeng
Journal of Molecular Modeling, 2020, 26
[30] Halogen bonding interactions in the XC5H4N•••YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes
Sun, Yuanyuan
Shi, Bo
Zhang, Xueying
Zeng, Yanli
JOURNAL OF MOLECULAR MODELING, 2020, 26 (12)

← 1 2 3 4 5 →