Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”

IF 4.8 2区化学 Q2 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry Letters Pub Date : 2024-11-14 DOI:10.1021/acs.jpclett.4c0198410.1021/acs.jpclett.4c01984

Gabriel S. Phun, and , Bryan M. Wong*,

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引用次数: 0

Abstract

Since its appearance in [Cheng, X.; Zhang, Y.; Jónsson, E.; Jónsson, H.; Weber, P. M. Nat. Commun. 2016, 7, 11013] and recent re-investigation in [Gałyńska, M.; Ásgeirsson, V.; Jónsson, H.; Bjornsson, R. J. Phys. Chem. Lett., 2021, 12, 1250−1255], the dimethylpiperazine cation (DMP⁺) has generated considerable discussion and controversy in the scientific literature over the existence of stable, local energy minima in this molecular system. Specifically, prior assumptions that the Rydberg state and radical cation of DMP are similar have led to significant confusion and debate regarding the accuracy of various quantum chemistry methods and the existence of stable configurations of DMP⁺ itself. The purpose of this Viewpoint is to highlight recent studies that call into question the main findings in the previously mentioned works as well as present new CCSDT (Coupled-Cluster with Single, Double, and Triple excitations) calculations to finally bring closure to this controversy.

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评论 "二胺阳离子的局部和非局部状态：争议的解决"

自从它出现在 [Cheng, X.; Zhang, Y.; Jónsson,E.; Jónsson, H.; Weber, P. M. Nat.Nat.2016, 7, 11013] 以及最近在 [Gałyńska,M.; Ásgeirsson, V.; Jónsson, H.; Bjornsson, R. J. Phys. Chem.Lett., 2021, 12, 1250-1255]，二甲基哌嗪阳离子 (DMP+) 在科学文献中引起了关于该分子体系是否存在稳定的局部能量极小值的大量讨论和争议。具体来说，之前关于 DMP 的雷德贝格态和自由基阳离子相似的假设，导致了关于各种量子化学方法的准确性以及 DMP+ 本身是否存在稳定构型的重大混淆和争论。本 "视点 "旨在重点介绍最近的研究，这些研究对之前提到的著作中的主要发现提出了质疑，并介绍了新的 CCSDT（具有单、双和三重激发的耦合簇）计算，最终结束了这场争论。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY

CiteScore

9.60

自引率

7.00%

发文量

1519

审稿时长

1.6 months

期刊介绍： The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.