ICCAS OpenIR
Linear Relationship Between the Partial Charges of H and O Atoms in Carboxyl of Substituted Benzoic Acid and the Hammett Constants
Li Hua-Yi; Hu You-Liang
2009-11-10
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume30Issue:11Pages:2233-2239
AbstractThe linear dependence between the partial charges of H1, O2 and O3 atoms in carboxyl of substituted benzoic acid and Hammett constants was analyzed by density functional theory(DFT). Different density functional and partial charge computation methods [B3LYP/6-311G*/(NBO, Mulliken), (BLYP, BP, PWC)/DNP/(Hirshfeld, Mulliken)] were used to evaluate the above linear relationship. It was found that BLYP/DNP/Hirshfeld had high accuracy and high computational speed. Seventy substituted benzoic acid compounds were computed. The results show that the linear correlation coefficient between the partial charges of H1, O2 and O3 atoms and sigma(p) and sigma(m) is higher than 0.98. The best linear relationship occurred between the partial charge of O2 atom and Hammett constant. The partial charge of O2 atom could be used as substitute of Hammett constant in the quantitative structure property analysis and to predict Hammett constant.
KeywordHammett Constant Density Functional Theory Atom Charge Benzoic Acid
Indexed BySCI
Language英语
WOS IDWOS:000272832200026
PublisherHIGHER EDUCATION PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68036
Collection中国科学院化学研究所
Corresponding AuthorLi Hua-Yi
AffiliationChinese Acad Sci, Inst Chem, Key Lab Engn Plast, Joint Lab Polymer Sci & Mat, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Li Hua-Yi,Hu You-Liang. Linear Relationship Between the Partial Charges of H and O Atoms in Carboxyl of Substituted Benzoic Acid and the Hammett Constants[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2009,30(11):2233-2239.
APA Li Hua-Yi,&Hu You-Liang.(2009).Linear Relationship Between the Partial Charges of H and O Atoms in Carboxyl of Substituted Benzoic Acid and the Hammett Constants.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,30(11),2233-2239.
MLA Li Hua-Yi,et al."Linear Relationship Between the Partial Charges of H and O Atoms in Carboxyl of Substituted Benzoic Acid and the Hammett Constants".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 30.11(2009):2233-2239.
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