The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties

被引:26
作者
Bartashevich, Ekaterina V. [1 ]
Matveychuk, Yury V. [1 ]
Mukhitdinova, Svetlana E. [1 ]
Sobalev, Sergey A. [1 ]
Khrenova, Maria G. [2 ,3 ]
Tsirelson, Vladimir G. [1 ,4 ]
机构
[1] South Ural State Univ, Res Lab Multiscale Modelling Funct Mat, Chelyabinsk 454080, Russia
[2] MV Lomonosov Moscow State Univ, Dept Chem, Moscow 119991, Russia
[3] Russian Acad Sci, Fed Res Ctr Fundamentals Biotechnol, Moscow 119071, Russia
[4] DI Mendeleev Univ Chem Technol, Dept Quantum Chem, Moscow 125047, Russia
基金
俄罗斯基础研究基金会;
关键词
Noncovalent interactions; Electrostatic interactions; Halogen bond; Chalcogen bond; Pnictogen bond; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; ELECTRON-DENSITY DISTRIBUTION; HYDROGEN-BOND; NONCOVALENT INTERACTIONS; COUPLED-CLUSTER; GAS-PHASE; ATOMS; COMPLEXES; ENERGY;
D O I
10.1007/s00214-019-2534-y
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
We disclose the common trends for relationships between the binding energy and the local electronic properties at the bond critical points of electron density for the halogen, chalcogen, and pnictogen bonds in molecular complexes. Variations in the sorting principles for noncovalent bonds in which the electrophilic site delivered by the P, As, S, Se, Cl, Br atoms are studied. Electronic kinetic and potential energy densities give regularly changing parameters in the single-factor models << binding energy versus local electronic property >> only if a sort of electrophilic site provider is fixed. In contrast, the electrostatic potential and the potential acting on an electron in a molecule lead to the common trends only if the nucleophilic molecule is fixed. The behavior of parameters in the single-factor models was also studied under the different sorting principles of noncovalent bonds in samples.
引用
收藏
页数:13
相关论文
共 70 条
[1]   Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].
Adamo, C ;
Barone, V .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170
[2]   Nucleophilicities of Lewis Bases B and Electrophilicities of Lewis Acids A Determined from the Dissociation Energies of Complexes B• • •A Involving Hydrogen Bonds, Tetrel Bonds, Pnictogen Bonds, Chalcogen Bonds and Halogen Bonds [J].
Alkorta, Ibon ;
Legon, Anthony C. .
MOLECULES, 2017, 22 (10)
[3]   Toward a Rigorous Definition of a Strength of Any Interaction Between Bader's Atomic Basins [J].
Ananyev, Ivan V. ;
Karnoukhova, Valentina A. ;
Dmitrienko, Artem O. ;
Lyssenko, Konstantin A. .
JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 121 (23) :4517-4522
[4]  
[Anonymous], J CHEM PHYS
[5]  
[Anonymous], CHEM BOND 100 YEARS
[6]  
[Anonymous], STAT VERS 13
[7]  
[Anonymous], 2016, FIREFLY VERSION 820
[8]  
[Anonymous], 2017, AIMALL VERSION 17 11
[9]  
Bader R. F. W., 1990, Atoms in Molecules: A Quantum Theory, V22
[10]   THE CHARACTERIZATION OF ATOMIC INTERACTIONS [J].
BADER, RFW ;
ESSEN, H .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (05) :1943-1960