大学化学2025，Vol.40Issue(3)：186-192,7.DOI:10.12461/PKU.DXHX202406085
C6H6与B12H122-的分子轨道和核独立化学位移计算
Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C6H6 and B12H122-:A Computational Chemistry Experiment
摘要
Abstract
Benzene(C6H6)and icosahedral borane(B12H122-)are classical examples of molecules exhibiting π-aromaticity and σ-aromaticity,respectively.This experiment utilizes density functional theory(DFT)calculations to plot the molecular orbitals and nucleus-independent chemical shift(NICS)of both C6H6 and B12H122-.The goal is to provide students with a deeper understanding of aromaticity,particularly σ-aromaticity.By comparing the two systems,the experimental helps students grasp general methods for studying aromaticity through computational chemistry,thereby expanding their knowledge and fostering innovation skills.The experiment is highly universal,practical,and easily adaptable for broader use.关键词
C6H6/B12H122-/分子轨道/核独立化学位移(NICS)/σ-芳香性/π-芳香性Key words
C6H6/B12H122-/Molecular orbital/Nucleus-independent chemical shift(NICS)/σ-aromaticity/π-aromaticity分类
社会科学引用本文复制引用
刘吉英,李泽华,张文静,魏东辉..C6H6与B12H122-的分子轨道和核独立化学位移计算[J].大学化学,2025,40(3):186-192,7.基金项目
国家自然科学基金青年基金项目(21503191) （21503191）
河南省自然科学基金优秀青年科学基金项目(212300410083) （212300410083）
河南省科技攻关项目(222102210297) （222102210297）
