Spectroscopic Evidence for a Triplet Ground State in the Naphthyl Cation

被引：14

作者：

Galue, Hector Alvaro ^{[1
]}

Oomens, Jos ^{[1
,2
]}

机构：

[1] FOM Inst Plasma Phys Rijnhuizen, NL-3439 MN Nieuwegein, Netherlands

[2] Univ Amsterdam, vant Hoff Inst Mol Sci, NL-1098 XH Amsterdam, Netherlands

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2011年 / 50卷 / 31期

关键词：

aryl cations; carbocations; naphthyl; triplet state; vibrational spectroscopy; POLYCYCLIC AROMATIC-HYDROCARBON; PHENYL CATION; ELECTRONIC-STRUCTURE; GAS-PHASE; DISSOCIATION; DECOMPOSITION; NAPHTHALENE; REACTIVITY; ENERGY; ION;

D O I：

10.1002/anie.201102333

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Run to ground: Infrared spectroscopy of the isolated naphthyl carbocation, C10H7+ (prepared from C10H 7Br, see scheme) provides evidence for a triplet electronic ground state (3A″), in which a π electron is promoted to the vacant σ orbital. Previous computational studies have been ambiguous as to the relative stabilities of the singlet and triplet states; DFT calculations predict both states to be practically isoenergetic. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：7004 / 7007

页数：4

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