典型文献
Theoretical Study on Xe…N non-Covalent Interactions:Three Hybridization N with XeO3 and XeOF2
文献摘要：
The interactions of com-plexes of XeOF2 and XeO3 with a series of dif-ferent hybridization N-containing donors are studied by means of DFT and MP2 calculations.The aerogen bonding in-teraction energies range from 6.5 kcal/mol to 19.9 kcal/mol between XeO3 or XeOF2 and typ-ical N-containing donors.The sequence of interac-tion for N-containing hy-bridization is sp3＞sp2＞sp,and XeO3 is higher than XeOF2.For some donors of sp2 and sp3 hybridization,the steric effect plays a minor role in the interaction with the evidence of reduced density gradient plots.The dominant stable part is the electrostatic interaction.In complex of XeO3,the weight of polarization is larger than dispersion,while the situation is opposite for XeOF2 complexes.Except for the sum of the maximum value of molecular electrostatic potential on Xe atom and minimum value of molecular electrostatic potential on N atom,the other five interaction parameters including the potential energy density at bond critical point,the equilibrium distances,interaction energies with the basis set superposi-tion error correction,localized molecular orbital energy decomposition analysis interaction energies,and the electron charge density,show great linear correlation coefficients with each other.
文献关键词：
中图分类号：
作者姓名：
Su-jun Ji;Zhi-ling Ding;Hang Yin;Dao-yuan Zheng;Jin-feng Zhao
作者机构：
Institute of Molecular Sciences and Engineering,Institute of Frontier and Interdisciplinary Science,Shandong University,Qingdao 266237,China;State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,China
文献出处：
引用格式：
[1]Su-jun Ji;Zhi-ling Ding;Hang Yin;Dao-yuan Zheng;Jin-feng Zhao-.Theoretical Study on Xe…N non-Covalent Interactions:Three Hybridization N with XeO3 and XeOF2)[J].化学物理学报（英文版）,2022(02):322-330
A类：
XeO3,XeOF2,aerogen,bridization,superposi
B类：
Theoretical,Study,Covalent,Interactions,Three,Hybridization,interactions,series,dif,ferent,hybridization,containing,donors,are,studied,by,means,DFT,MP2,calculations,bonding,energies,range,from,kcal,between,typ,sequence,sp3,sp2,higher,than,For,some,steric,effect,plays,minor,role,evidence,reduced,density,gradient,plots,dominant,stable,part,electrostatic,weight,polarization,larger,dispersion,while,situation,opposite,complexes,Except,sum,maximum,value,molecular,potential,atom,minimum,other,five,parameters,including,energy,critical,point,equilibrium,distances,basis,set,error,correction,localized,orbital,decomposition,analysis,electron,charge,show,great,linear,correlation,coefficients,each
AB值：
0.470003
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