Sujun Ji, Zhiling Ding, Hang Yin, Daoyuan Zheng, Jin-feng Zhao
{"title":"Xe·N非共价相互作用的理论研究:XeO3和XeOF2的三杂交N","authors":"Sujun Ji, Zhiling Ding, Hang Yin, Daoyuan Zheng, Jin-feng Zhao","doi":"10.1063/1674-0068/cjcp2110182","DOIUrl":null,"url":null,"abstract":"The interactions of complexes of XeOF2 and XeO3 with a series of different hybridization N-containing donors are studied by means of DFT and MP2 calculations. The aerogen bonding interaction energies range from 6.5 kcal/mol to 19.9 kcal/mol between XeO3 or XeOF2 and typical N-containing donors. The sequence of interaction for N-containing hybridization 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 otherfive interaction parameters including the potential energy density at bond critical point, the equilibrium distances, interaction energies with the basis set superposition error correction, localized molecular orbital energy decomposition analysis interaction energies, and the electron charge density, show great linear correlation coefficients with each other.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":1.2000,"publicationDate":"2022-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":"{\"title\":\"Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2\",\"authors\":\"Sujun Ji, Zhiling Ding, Hang Yin, Daoyuan Zheng, Jin-feng Zhao\",\"doi\":\"10.1063/1674-0068/cjcp2110182\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The interactions of complexes of XeOF2 and XeO3 with a series of different hybridization N-containing donors are studied by means of DFT and MP2 calculations. The aerogen bonding interaction energies range from 6.5 kcal/mol to 19.9 kcal/mol between XeO3 or XeOF2 and typical N-containing donors. The sequence of interaction for N-containing hybridization 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 otherfive interaction parameters including the potential energy density at bond critical point, the equilibrium distances, interaction energies with the basis set superposition error correction, localized molecular orbital energy decomposition analysis interaction energies, and the electron charge density, show great linear correlation coefficients with each other.\",\"PeriodicalId\":10036,\"journal\":{\"name\":\"Chinese Journal of Chemical Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2022-04-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chinese Journal of Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1063/1674-0068/cjcp2110182\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chinese Journal of Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1063/1674-0068/cjcp2110182","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
Theoretical study on Xe⋯N non-covalent interactions: Three hybridization N with XeO3 and XeOF2
The interactions of complexes of XeOF2 and XeO3 with a series of different hybridization N-containing donors are studied by means of DFT and MP2 calculations. The aerogen bonding interaction energies range from 6.5 kcal/mol to 19.9 kcal/mol between XeO3 or XeOF2 and typical N-containing donors. The sequence of interaction for N-containing hybridization 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 otherfive interaction parameters including the potential energy density at bond critical point, the equilibrium distances, interaction energies with the basis set superposition error correction, localized molecular orbital energy decomposition analysis interaction energies, and the electron charge density, show great linear correlation coefficients with each other.
期刊介绍:
Chinese Journal of Chemical Physics (CJCP) aims to bridge atomic and molecular level research in broad scope for disciplines in chemistry, physics, material science and life sciences, including the following:
Theoretical Methods, Algorithms, Statistical and Quantum Chemistry
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, Photochemistry
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation Processes
Surfaces, Interfaces, Single Molecules, Materials and Nanosciences
Polymers, Biopolymers, and Complex Systems
Other related topics