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个人信息Personal Information
副教授
硕士生导师
性别：男
毕业院校：中科院山西煤化所
学位：博士
所在单位：化学学院
学科：物理化学
办公地点：化工综合楼C213
联系方式：tiandx@dlut.edu.cn；13940816371
电子邮箱：tiandx@dlut.edu.cn
DFT studies on the palladium-catalyzed dearomatization reaction between naphthalene allyl chloride and allyltributylstannane
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论文类型：期刊论文
发表时间：2015-10-01
发表刊物：JOURNAL OF MOLECULAR MODELING
收录刊物：SCIE、PubMed、Scopus
卷号：21
期号：10
页面范围：260
ISSN号：1610-2940
关键字：Dearomatization; DFT; NBO; Propenylnaphthalene
摘要：The Pd-catalyzed dearomatization of naphthalene allyl chloride with allyltributylstannane has been investigated using density functional theory (DFT) calculations at the B3LYP level. The calculations indicate that the (eta(1)-allyl)(eta(3)-allyl) Pd(PH3) complex is responsible for the formation of ortho-dearomatized product. Moreover it is easy to produce the ortho-dearomatized product when reductive elimination starts from (eta(3)-allylnaphthalene)(eta(1)-allyl) Pd complex 7, while it is easy to form the para-dearomatized product when reductive elimination starts from (eta(3)-allylnaphthalene)(eta(1)-allyl) Pd complex 9. The Stille coupling products can't be produced due to high reaction energy barrier.