|本期目录/Table of Contents|

[1]王康丽,孙 萌,吴安安*.精确计算核磁共振屏蔽常数的扩展焦点分析方法[J].厦门大学学报(自然科学版),2018,57(02):157-163.[doi:10.6043/j.issn.0438-0479.201705027]
 WANG Kangli,SUN Meng,WU Anan*.Accurate Calculation of Nuclear Magnetic Resonance Shielding Constants Using Extended Focal Point Analysis Method[J].Journal of Xiamen University(Natural Science),2018,57(02):157-163.[doi:10.6043/j.issn.0438-0479.201705027]
点击复制

精确计算核磁共振屏蔽常数的扩展焦点分析方法(PDF)
分享到:

《厦门大学学报(自然科学版)》[ISSN:0438-0479/CN:35-1070/N]

卷:
57卷
期数:
2018年02期
页码:
157-163
栏目:
研究论文
出版日期:
2018-03-31

文章信息/Info

Title:
Accurate Calculation of Nuclear Magnetic Resonance Shielding Constants Using Extended Focal Point Analysis Method
文章编号:
0438-0479(2018)02-0157-07
作者:
王康丽孙 萌吴安安*
厦门大学化学化工学院,福建 厦门 361005
Author(s):
WANG KangliSUN MengWU An’an*
College of Chemistry and Chemical Engineering,Xiamen University,Xiamen 361005,China
关键词:
屏蔽常数 核磁共振 焦点分析方法
Keywords:
shielding constant nuclear magnetic resonance focal point analysis method
分类号:
O 646.8
DOI:
10.6043/j.issn.0438-0479.201705027
文献标志码:
A
摘要:
在焦点分析(FPA-M)方法的基础上,提出了计算屏蔽常数的FPA-M-HF方法.通过外推HF(Hartree-Fock)屏蔽常数至完全基组(complete basis set,CBS)极限,并加上较小基组下CCSD(T)与HF计算屏蔽常数的差值作为高阶相关校正,得到近似CCSD(T)/CBS屏蔽常数.研究表明:在cc-pCVnZ和pcJ-n两个基组下,FAP-M-HF可以精确计算13C,15N,17O 和19F 原子的屏蔽常数,并且超过了CCSD(T)/cc-pV5Z的精确度.
Abstract:
We proposed a FPA-M-HF scheme based on focal point analysis for magnetic(FPA-M)for an accurate calculation of chemical shielding,which added the difference between CCSD(T)and HF to the HF/CBS number to approximate the corresponding CCSD(T)/CBS value.Systematical investigations demonstrated that the FPA-M-HF scheme with a basic set of cc-pCVnZ and pcJ-n performed remarkably well along with the whole set of systems,surpassing,in many aspects,the standard CCSD(T)method with cc-pV5Z.

参考文献/References:

[1] 万坚.核磁共振光谱参数的理论研究[D].武汉:华中师范大学,2001:1-2.
[2] WUTHRICH K.NMR of proteins and nucleic acids[M].New York:Wiley-Interscience,1986.
[3] CORNILESCU G,DELAGLIO F,BAX A.Protein backbone angle restraints from searching a database for chemi-cal shift and sequence homology[J].Journal of Biomole-cular NMR,1999,13(3):289-302.
[4] SANDERS J K M,HUNTER B K.Modern NMR spectroscopy:a guide for chemists[M].Oxford:Oxford University Press,1987.
[5] NICOLAOU K C,SNYDER S A.Chasing molecules that were never there:misassigned natural products and the role of chemical synthesis in modern structure elucidation[J].Angewandte Chemie International Edition,2005,44(7):1012-1044.
[6] SECO J M,QUI?Oá,RIGUERA R.The assignment of absolute configuration by NMR[J].Chemical Reviews,2004,104(1):17-118.
[7] BIFULCO G,DAMBRUOSO P,GOMEZ-PALOMA L,et al.Determination of relative configuration in organic compounds by NMR spectroscopy and computational methods[J].Chemical Reviews,2007,107(9):3744-3779.
[8] CAVALLI A,SALVATELLA X,DOBSON C M,et al.Protein structure determination from NMR chemical shifts[J].Proceedings of the National Academy of Sciences of the United States of America,2007,104(23):9615-9620.
[9] PRICE D R,STANTON J F.Computational study of [10] annulene NMR spectra[J].Organic Letters,2002,4(17):2809-2811.
[10] GAUSS J.Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals[J].Chemical Physics Letters,1992,191(6):614-620.
[11] GAUSS J.Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts[J].The Journal of Chemical Physics,1993,99(5):3629-3643.
[12] BüHL M,GAUSS J,HOFMANN M,et al.Decisive electron correlation effects on computed 11B and 13C NMR chemical shifts.Application of the GIAO-MP2 method to boranes and carbaboranes[J].Journal of the American Chemical Society,1993,115(26):12385-12390.
[13] HELGAKER T,JASZUNSKI M,RUUD K.Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants[J].Chemical Reviews,1999,99(1):293-352.
[14] AUER A A.Quantitative prediction of gas-phase 17O nuclear magnetic shielding constants[J].The Journal of Chemical Physics,2009,131(2):024116.
[15] 孙萌.核磁共振屏蔽波谱的理论计算[D].厦门:厦门大学,2013:19-51.
[16] SUN M,ZHANG I Y,WU A A,et al.Accurate prediction of nuclear magnetic resonance shielding constants:towards the accuracy of CCSD(T)complete basis set limit[J].The Journal of Chemical Physics,2013,138(12):124113.
[17] KUPKA T,STACHóW M,KAMINSKY J,et al.Estimation of isotropic nuclear magnetic shieldings in the CCSD(T)and MP2 complete basis set limit using affordable correlation calculations[J].Magnetic Resonance in Chemistry,2013,51(8):482-489.
[18] DITCHFIELD R.Molecular orbital theory of magnetic shielding and magnetic susceptibility[J].The Journal of Chemical Physics,1972,56(11):5688-5691.
[19] DUNNING T H,JR.Gaussian basis sets for use in correlated molecular calculations.Ⅰ.The atoms boron through neon and hydrogen[J].The Journal of Chemical Physics,1989,90(2):1007-1023.
[20] WOON D E,DUNNING T H,JR.Gaussian basis sets for use in correlated molecular calculations.Ⅴ.Core-valence basis sets for boron through neon[J].The Journal of Chemical Physics,1995,103(11):4572-4585.
[21] KENDALL R A,DUNNING T H,JR,HARRISON R J.Electron affinities of the first-row atoms revisited.Systematic basis sets and wave functions[J].The Journal of Chemical Physics,1992,96(9):6796-6806.
[22] JENSEN F.Polarization consistent basis sets:principles[J].The Journal of Chemical Physics,2001,115(20):9113-9125.
[23] JENSEN F.The basis set convergence of spin-spin coup-ling constants calculated by density functional methods[J].Journal of Chemical Theory and Computation,2006,2(5):1360-1369.
[24] JENSEN F.Basis set convergence of nuclear magnetic shielding constants calculated by density functional methods[J].Journal of Chemical Theory and Computation,2008,4(5):719-727.
[25] FELLER D,SORDO J A.A CCSDT study of the effects of higher order correlation on spectroscopic constants.Ⅰ.First row diatomic hydrides[J].The Journal of Chemical Physics,2000,112(13):5604-5610.
[26] PETERSON K A,WOON D E,DUNNING T H,JR.Benchmark calculations with correlated molecular wave functions.Ⅳ.The classical barrier height of the H+H2→H2+H reaction[J].The Journal of Chemical Physics,1994,100(10):7410-7415.

备注/Memo

备注/Memo:
收稿日期:2017-05-12 录用日期:2017-07-03
基金项目:中央高校基本科研业务费专项(20720160031)
*通信作者:ananwu@xmu.edu.cn
引文格式:王康丽,孙萌,吴安安.精确计算核磁共振屏蔽常数的扩展焦点分析方法[J].厦门大学学报(自然科学版),2018,57(2):157-163.
Citation:WANG K L,SUN M,WU A A.Accurate calculation of nuclear magnetic resonance shielding constants using extended focal point analysis method[J].J Xiamen Univ Nat Sci,2018,57(2):157-163.(in Chinese)
更新日期/Last Update: 1900-01-01