Identification of the Tetrel Bonds between Halide Anions and Carbon Atom of Methyl Groups Using Electronic Criterion

被引：37

作者：

Bartashevich, Ekaterina ^{[1
]}

Matveychuk, Yury ^{[1
]}

Tsirelson, Vladimir ^{[1
,2
]}

机构：

[1] South Ural State Univ, Res Lab Multiscale Modelling Multicomponent Funct, REC Nanotechnol, Chelyabinsk 454080, Russia

[2] DI Mendeleev Univ Chem Technol, Quantum Chem Dept, Moscow 125047, Russia

来源：

MOLECULES | 2019年 / 24卷 / 06期

基金：

俄罗斯基础研究基金会;

关键词：

tetrel bond; electron density; electrostatic potential; potential acting on an electron in molecule; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; NONCOVALENT INTERACTIONS; HALOGEN BOND; DENSITY; COMPLEXES; CRYSTALS; THERMOCHEMISTRY; HYDROGEN;

D O I：

10.3390/molecules24061083

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 consideration of the disposition of minima of electron density and electrostatic potential along the line between non-covalently bound atoms in systems with Hal(-)CH(3)-Y (Hal(-) = Cl, Br; Y = N, O) fragments allowed to prove that the carbon atom in methyl group serves as an electrophilic site provider. These interactions between halide anion and carbon in methyl group can be categorized as the typical tetrel bonds. Statistics of geometrical parameters for such tetrel bonds in CSD is analyzed. It is established that the binding energy in molecular complexes with tetrel bonds correlate with the potential acting on an electron in molecule (PAEM). The PAEM barriers for tetrel bonds show a similar behavior for both sets of complexes with Br- and Cl- electron donors.

引用

页数：12

共 59 条

[31] Can halogen bond energy be reliably estimated from electron density properties at bond critical point? The case of the (A)nZ-Y•••X- (X, Y = F, Cl, Br) interactions [J].

Kuznetsov, Maxim L. .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, 119 (08)

[32] A valence bond theory treatment of tetrel bonding interactions [J].

Laconsay, Croix J. ;

Galbraith, John Morrison .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 1116 :202-206

[33] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

[34] Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions [J].

Legon, Anthony C. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (23) :14884-14896

[35] Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3 [J].

Liu, Mingxiu ;

Li, Qingzhong ;

Scheiner, Steve .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (07) :5550-5559

[36] Multiwfn: A multifunctional wavefunction analyzer [J].

Lu, Tian ;

Chen, Feiwu .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 33 (05) :580-592

[37] The X-C•••Y (X = O/F, Y = O/S/F/Cl/Br/N/P) 'carbon bond' and hydrophobic interactions [J].

Mani, Devendra ;

Arunan, E. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (34) :14377-14383

[38] Topological properties of the electrostatic potential in weak and moderate N•••H hydrogen bonds [J].

Mata, Ignasi ;

Molins, Elies ;

Alkorta, Ibon ;

Espinosa, Enrique .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (28) :6425-6433

[39] On the Importance of Noncovalent Carbon-Bonding Interactions in the Stabilization of a 1D Co(II) Polymeric Chain as a Precursor of a Novel 2D Coordination Polymer [J].

Pal, Pampi ;

Konar, Saugata ;

Lama, Prem ;

Das, Kinsuk ;

Bauza, Antonio ;

Frontera, Antonio ;

Mukhopadhyay, Subrata .

JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 120 (27) :6803-6811

[40] MAXIMAL AND MINIMAL CHARACTERISTICS OF MOLECULAR ELECTROSTATIC POTENTIALS [J].

PATHAK, RK ;

GADRE, SR .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (03) :1770-1773

← 1 2 3 4 5 6 →