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Spatially-controlled complex molecules and their applications 空间控制的复杂分子及其应用
IF 6.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2015-05-21 DOI: 10.1080/0144235X.2015.1077838
Yuan-Pin Chang, D. Horke, S. Trippel, J. Küpper
The understanding of molecular structure and function is at the very heart of the chemical and molecular sciences. Experiments that allow for the creation of structurally pure samples and the investigation of their molecular dynamics and chemical function have developed tremendeously over the last few decades, although ‘there’s plenty of room at the bottom’ for better control as well as further applications. Here, we describe the use of inhomogeneous electric fields for the manipulation of neutral molecules in the gas-phase, i.e. for the separation of complex molecules according to size, structural isomer, and quantum state. For these complex molecules, all quantum states are strong-field seeking, requiring dynamic fields for their confinement. Current applications of these controlled samples are summarised and interesting future applications discussed.
对分子结构和功能的理解是化学和分子科学的核心。在过去的几十年里,允许创建结构纯净的样品并研究其分子动力学和化学功能的实验已经取得了巨大的发展,尽管“底部有足够的空间”来更好地控制和进一步的应用。在这里,我们描述了使用非均匀电场来操纵气相中的中性分子,即根据大小,结构异构体和量子态分离复杂分子。对于这些复杂的分子,所有的量子态都是强场寻找的,需要动态场来限制它们。总结了这些受控样品的当前应用,并讨论了有趣的未来应用。
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引用次数: 88
Atom addition reactions in interstellar ice analogues 星际冰类似物中的原子加成反应
IF 6.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2015-04-03 DOI: 10.1080/0144235X.2015.1046679
H. Linnartz, S. Ioppolo, G. Fedoseev
It was in ‘The Magellanic Cloud’ (1955) – a science fiction novel by Stanislaw Lem – that engineers travelling to another star noticed that their spacecraft for unknown reasons overheated. The cause had to be outside the spaceship, but obviously there was only emptiness, at least compared to terrestrial conditions. The space between the stars, the interstellar medium (ISM), however, is not completely empty and at the high speed of the spacecraft the cross-section with impacting particles, even from such a dilute environment, was found to be sufficient to cause an overheating. Today, 60 years later, the ISM has been studied in detail by astronomical observations, reproduced in dedicated laboratory experiments and simulated by complex astrochemical models. The space between the stars is, indeed, far from empty; it comprises gas, dust and ice and the molecules detected so far are both small (diatomics) and large (long carbon chains, PAHs and fullerenes), stable and reactive (radicals, ions, and excited molecules) evidencing an exotic and fascinating chemistry, taking place at low densities, low temperatures and experiencing intense radiation fields. Astrochemists explain the observed chemical complexity in space – so far 185 different molecules (not including isotopologues) have been identified – as the cumulative outcome of reactions in the gas phase and on icy dust grains. Gas phase models explain the observed abundances of a substantial part of the observed species, but fail to explain the number densities for stable molecules, as simple as water, methanol or acetonitrile – one of the most promising precursor species for the simplest amino acid glycine – as well as larger compounds such as glycolaldehyde, dimethylether and ethylene glycol. Evidence has been found that these and other complex species, including organic ones, form on icy dust grains that act as catalytic sites for molecule formation. It is here where particles ‘accrete, meet, and greet’ (i.e. freeze out, diffuse and react) upon energetic and non-energetic processing, such as irradiation by vacuum UV light, interaction with impacting particles (atoms, electrons and cosmic rays) or heating. This review paper summarises the state-of-the-art in laboratory based interstellar ice chemistry. The focus is on atom addition reactions, illustrating how water, carbon dioxide and methanol can form in the solid state at astronomically relevant temperatures, and also the formation of more complex species such as hydroxylamine, an important prebiotic molecule, and glycolaldehyde, the smallest sugar, is discussed. These reactions are particularly relevant during the ‘dark’ ages of star and planet formation, i.e. when the role of UV light is restricted. A quantitative characterization of such processes is only possible through dedicated laboratory studies, i.e. under full control of a large set of parameters such as temperature, atom-flux, and ice morphology. The resulting numbers, physical and chem
在斯坦尼斯拉夫·莱姆1955年的科幻小说《麦哲伦云》中,前往另一颗恒星的工程师们发现他们的宇宙飞船由于未知的原因过热了。原因一定是在飞船外面,但显然那里只有空虚,至少与地面条件相比是这样。然而,恒星之间的空间,星际介质(ISM),并不是完全空的,在航天器的高速下,撞击粒子的横截面,即使是在这样一个稀释的环境中,也足以引起过热。60年后的今天,人们通过天文观测对ISM进行了详细的研究,在专门的实验室实验中进行了再现,并通过复杂的天体化学模型进行了模拟。的确,恒星之间的空间远非空空如也;它由气体、尘埃和冰组成,到目前为止检测到的分子既有小的(双原子)也有大的(长碳链、多环芳烃和富勒烯),既有稳定的,又有活性的(自由基、离子和激发态分子),证明了一种奇特而迷人的化学反应,发生在低密度、低温和强烈的辐射场中。天体化学家解释了在太空中观察到的化学复杂性——到目前为止已经确定了185种不同的分子(不包括同位素)——是气相和冰冷的尘埃颗粒反应的累积结果。气相模型解释了观测到的大部分物种的丰度,但无法解释稳定分子的数量密度,如水、甲醇或乙腈——最简单的氨基酸甘氨酸最有希望的前体物种之一——以及更大的化合物,如乙醇醛、二甲基醚和乙二醇。已经发现的证据表明,这些和其他复杂的物种,包括有机物种,都是在冰冷的尘埃颗粒上形成的,这些尘埃颗粒是分子形成的催化位点。在这里,粒子在高能和非高能的过程中“聚集、相遇和打招呼”(即冻结、扩散和反应),例如真空紫外线的照射,与撞击粒子(原子、电子和宇宙射线)的相互作用或加热。本文综述了基于实验室的星际冰化学研究的最新进展。重点是原子加成反应,说明了水、二氧化碳和甲醇如何在天文相关的温度下以固态形成,以及更复杂的物质的形成,如重要的益生元分子羟胺和最小的糖乙醇醛。这些反应在恒星和行星形成的“黑暗”时期尤其重要,也就是说,当紫外线的作用受到限制时。只有通过专门的实验室研究,即在温度、原子通量和冰形态等大量参数的完全控制下,才能对这些过程进行定量表征。得到的数字、物理和化学常数,如势垒高度、反应速率和分支比,提供了分子过程的信息,并且需要作为天体化学模型的输入,以便将实验室设置的典型时间尺度连接到理解ISM进化阶段所需的时间尺度。讨论了实验的细节以及结果的天体化学影响。
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引用次数: 99
Reaction dynamics of oxygen atoms with unsaturated hydrocarbons from crossed molecular beam studies: primary products, branching ratios and role of intersystem crossing 从交叉分子束研究氧原子与不饱和烃的反应动力学:初级产物、分支比和系统间交叉的作用
IF 6.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2015-04-03 DOI: 10.1080/0144235X.2015.1039293
P. Casavecchia, F. Leonori, N. Balucani
We review the progress made in the understanding of the dynamics of the reactions of ground state oxygen atoms, O(3P), with unsaturated hydrocarbons (acetylene, ethylene, allene, propyne and propene) which are of great relevance, besides from a fundamental point of view, in combustion chemistry and of interest also in atmosphere- and astro-chemistry. Advances in this area have been made possible by an improved crossed molecular beams (CMBs) instrument with rotating mass spectrometric detection and time-of-flight analysis which features product detection by low-energy electron soft-ionisation for increased sensitivity and universal detection power. This apparatus offers the capability of identifying virtually all primary reaction channels, characterising the dynamics, and determining the branching ratios (BRs) for these polyatomic multichannel nonadiabatic reactions. The reactive scattering results are rationalised with the assistance of theoretical information from other laboratories on the stationary points and product energetics of the relevant ab initio potential energy surfaces (PESs). For the simpler prototypical systems, such as O(3P) + ethylene, detailed comparisons with synergic state-of-the-art quasiclassical trajectory surface-hopping calculations on full dimensional ab initio coupled triplet and singlet PESs have recently been possible. For more complex systems, such as O(3P) + propene, comparisons with the results of synergic statistical calculations of BRs on ab initio coupled triplet and singlet PESs, have also been carried out very recently. The combined experimental/theoretical approach has allowed for a better understanding of the mechanism of these reactions. And overall has deepened considerably our understanding of chemical reactivity; in addition, these studies provide an important bridge between CMBs dynamics and thermal kinetics as well as valuable information for improving combustion and astrochemistry models.
本文综述了基态氧原子O(3P)与不饱和烃(乙炔、乙烯、丙烯、丙烯和丙烯)反应动力学的研究进展,这些反应不仅从基本观点上讲与燃烧化学有关,而且对大气化学和天体化学也有重要意义。改进的交叉分子束(CMBs)仪器具有旋转质谱检测和飞行时间分析,其特点是通过低能电子软电离进行产品检测,以提高灵敏度和通用检测能力,从而使该领域的进展成为可能。该仪器提供了识别几乎所有主反应通道的能力,表征动力学,并确定这些多原子多通道非绝热反应的分支比(BRs)。在其他实验室关于相关从头算势能面(PESs)的驻点和生成物能量学的理论资料的帮助下,对反应散射结果进行了合理化。对于简单的原型系统,如O(3P) +乙烯,最近可以与全维从头算耦合三重态和单线态ps的协同最先进的准经典轨迹表面跳跃计算进行详细比较。对于更复杂的体系,如O(3P) +丙烯,最近也进行了从头算耦合三重态和单线态ps上br的协同统计计算结果的比较。实验/理论相结合的方法可以更好地理解这些反应的机理。总体上加深了我们对化学反应性的理解;此外,这些研究为CMBs动力学和热动力学之间提供了重要的桥梁,并为改进燃烧和天体化学模型提供了有价值的信息。
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引用次数: 33
Ultrafast electronic dynamics in helium nanodroplets 氦纳米液滴的超快电子动力学
IF 6.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2015-04-03 DOI: 10.1080/0144235X.2015.1051353
M. Ziemkiewicz, D. Neumark, O. Gessner
Helium nanodroplets have emerged as a test bed for the study of isolated quantum liquids and as an ideal matrix for trapping atoms and molecules in a weakly interacting, cryogenic environment. Their high transparency at visible and infrared wavelengths facilitates the study of dissolved species with traditional spectroscopy techniques. At photon energies above ~21 eV, however, the droplets themselves begin to absorb to form complex excited states that have proven a challenge for both experiment and theory. A variety of frequency- and time-domain methods have been used to characterise electronically excited droplet states and their relaxation channels. This review focuses on a recent series of time-domain experimental studies that have revealed several phenomena such as interband relaxation dynamics within the droplet environment, and provided deeper insight into previously detected relaxation channels, including the ejection of Rydberg atoms (He*) and molecules (), the dynamics of highly excited droplet states, and photoassociation to produce strongly-bound excimer species (such as ). A brief outline of corresponding ab initio efforts for the theoretical description of electronically excited He droplet states and their relaxation dynamics will also be given.
氦纳米液滴已经成为研究孤立量子液体的实验平台,也是在弱相互作用的低温环境中捕获原子和分子的理想基质。它们在可见光和红外波段的高透明度有助于用传统的光谱技术研究溶解物质。然而,当光子能量高于~21 eV时,液滴本身开始吸收形成复杂的激发态,这对实验和理论都是一个挑战。各种频域和时域方法已被用于表征电子激发液滴状态及其弛豫通道。本文综述了最近的一系列时域实验研究,这些研究揭示了一些现象,如液滴环境中的带间弛豫动力学,并对先前检测到的弛豫通道提供了更深入的了解,包括里德伯原子(He*)和分子()的弹射,高激发液滴状态的动力学,以及产生强结合准分子的光关联(如)。本文还将简要概述相应的从头算方法对电子激发态He液滴及其弛豫动力学的理论描述。
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引用次数: 28
Quantum dynamics simulations using Gaussian wavepackets: the vMCG method 使用高斯波包的量子动力学模拟:vMCG方法
IF 6.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2015-04-03 DOI: 10.1080/0144235X.2015.1051354
Gareth W Richings, I. Polyak, K. E. Spinlove, Graham A Worth, I. Burghardt, B. Lasorne
Gaussian wavepacket methods are an attractive way to solve the time-dependent Schrödinger equation (TDSE). They have an underlying trajectory picture that has a natural connection to semi-classical mechanics, allowing a simple pictorial interpretation of an evolving wavepacket. They also have better scaling with system size compared to conventional grid-based techniques. Here we review the variational multi-configurational Gaussian (vMCG) method. This is a variational solution to the TDSE, with explicit coupling between the Gaussian basis functions, resulting in a favourable convergence on the exact solution. The implementation of the method and its performance will be discussed with examples from non-adiabatic photo-excited dynamics and tunneling to show that it can correctly describe both of these strongly quantum mechanical processes. Particular emphasis is given to the implementation of the direct dynamics variant, DD-vMCG, where the potential surfaces are calculated on-the-fly via an interface to quantum chemistry programs.
高斯波包方法是求解时间相关Schrödinger方程(TDSE)的一种有吸引力的方法。他们有一个潜在的轨迹图,与半经典力学有自然的联系,允许对演进的波包进行简单的图像解释。与传统的基于网格的技术相比,它们还具有更好的系统大小可伸缩性。本文综述了变分多构型高斯(vMCG)方法。这是TDSE的变分解,高斯基函数之间显式耦合,导致精确解的有利收敛。本文将以非绝热光激发动力学和隧道效应为例讨论该方法的实现及其性能,以证明该方法可以正确地描述这两个强量子力学过程。特别强调了直接动力学变体DD-vMCG的实现,其中通过量子化学程序的接口实时计算潜在表面。
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引用次数: 179
Modelling the assembly of nanoporous silica materials 模拟纳米多孔二氧化硅材料的组装
IF 6.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2015-01-02 DOI: 10.1080/0144235X.2014.988038
S. Auerbach, W. Fan, P. A. Monson
We present a perspective on the molecular modelling of nanoporous silica material synthesis. We focus on two classes of materials: microporous zeolite materials in their all-silica forms, and ordered mesoporous silica materials. Several approaches have provided insight into the synthesis processes. These approaches range from quantum chemistry modelling of silica polymerisation to molecular simulations of ordered mesoporous silica assembly, and consider physical and chemical phenomena over several lengths and time scales. Our article focuses on models of porous silica material formation based on the assembly of corner-sharing tetrahedra, which we illustrate with applications to silica polymerisation, the formation of microporous crystals and the formation of ordered mesoporous materials. This is a research area where theoretical developments must closely align with experimentation. For this reason, we also devote a significant component of the present review to a survey of key developments in the experimental synthesis and characterisation of these materials. In particular, recent experiments have bracketed length scales of zeolite nuclei in the 5–10 nm range. On the other hand, recent molecular modelling work has accomplished the in silico self-assembly of both zeolitic and mesoporous materials within a unified modelling format. Our article serves to demonstrate the substantial progress that has been made in this field, while highlighting the enormous challenges and opportunities for future progress, such as in understanding the interplay of thermodynamics and kinetics in silica nanopore formation.
我们提出了纳米多孔二氧化硅材料合成的分子模型的观点。我们重点研究了两类材料:微孔分子筛材料和有序介孔二氧化硅材料。有几种方法提供了对合成过程的洞察。这些方法的范围从二氧化硅聚合的量子化学建模到有序介孔二氧化硅组装的分子模拟,并考虑了几个长度和时间尺度上的物理和化学现象。我们的文章重点介绍了基于共享角四面体组装的多孔二氧化硅材料形成模型,并通过应用于二氧化硅聚合、微孔晶体的形成和有序介孔材料的形成来说明这一模型。这是一个理论发展必须与实验紧密结合的研究领域。出于这个原因,我们还将本综述的一个重要组成部分用于调查这些材料的实验合成和表征的关键发展。特别是,最近的实验将沸石核的长度尺度放在5-10纳米范围内。另一方面,最近的分子建模工作已经在统一的建模格式中完成了沸石和介孔材料的硅自组装。我们的文章展示了在这一领域取得的实质性进展,同时强调了未来进展的巨大挑战和机遇,例如在理解热力学和动力学在二氧化硅纳米孔形成中的相互作用。
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引用次数: 23
Nature and strength of sulfur-centred hydrogen bonds: laser spectroscopic investigations in the gas phase and quantum-chemical calculations 硫中心氢键的性质和强度:气相激光光谱研究和量子化学计算
IF 6.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2015-01-02 DOI: 10.1080/0144235X.2015.1022946
Himansu S. Biswal, Surjendu Bhattacharyya, Aditi Bhattacherjee, S. Wategaonkar
The importance of Sulfur centred hydrogen bonds (SCHBs) cannot be underestimated given the current day knowledge of its non-covalent interactions prevalent in many biopolymers as well as in organic systems. Based on the distance/angle constraints available from the structural database, these interactions have been interchangeably termed as van der Waals/hydrogen bonded complexes. There is a lack of sufficient spectroscopic evidence that can unequivocally term these interactions as hydrogen bonding interactions. In this review we present laser spectroscopic investigations of isolated binary complexes of H-bond donor-acceptor molecules containing Sulfur atom. The complexes were formed using supersonic jet expansion method and the IR/UV spectroscopic investigations were carried out on mass selected binary complexes. The pertinent questions regarding SCHBs addressed herein are (1) Is electronegativity the controlling factor to be a potent H-bond donor/acceptor? (2) How do SCHBs compare with their oxygen counterpart? (3) What is the nature of SCHBs, i.e. what are the dominating forces in stabilising these hydrogen bonds? (4) Do SCHBs follow classical H-bond acid–base formalism? (5) Are SCHBs found in peptides and proteins? If so, what are their strengths? Do they control the structure of the peptides? The experimental investigations were also supported by high level of ab initio computations.
硫中心氢键(schb)的重要性不能低估,因为目前的知识,它的非共价相互作用普遍存在于许多生物聚合物以及有机系统中。基于结构数据库中可用的距离/角度限制,这些相互作用可互换地称为范德华/氢键配合物。缺乏足够的光谱证据可以明确地将这些相互作用称为氢键相互作用。本文综述了含硫氢键给受体分子二元配合物的激光光谱研究。采用超音速射流膨胀法制备了配合物,并对质量选择的二元配合物进行了红外/紫外光谱研究。关于schb的相关问题有:(1)电负性是否是成为一个强有力的氢键供体/受体的控制因素?(2) schb与氧的对应物如何比较?(3) schb的性质是什么,即稳定这些氢键的主导力是什么?(4) schb是否遵循经典的氢键酸碱形式?(5) schb是否存在于多肽和蛋白质中?如果有,他们的优势是什么?它们控制肽的结构吗?实验研究也得到了高水平从头计算的支持。
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引用次数: 46
Diagrammatic theories of anharmonic molecular vibrations 非调和分子振动的图解理论
IF 6.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2015-01-02 DOI: 10.1080/0144235X.2014.1001220
M. Hermes, S. Hirata
In this review, we summarise recent developments in our laboratory in the field of many-body quantum-mechanical calculations of the anharmonic vibrational structure of molecules. Our size-extensive vibrational self-consistent field (XVSCF) and size-extensive second-order many-body perturbation (XVMP2) methods are, unlike their parent methods (VSCF and VMP2), defined in diagrammatic formulations of the energies and Dyson self-energies, leading to manifestly size-consistent expressions for zero-point energies and anharmonic vibrational frequencies calculable with much greater efficiency. The effective one-mode potentials of XVSCF are quadratic and hence the Schrödinger equation for each mode can be solved analytically, unlike VSCF, where a basis-set expansion of wave functions on more complex one-mode potentials need to be performed; VSCF potentials and their minima (anharmonic geometry) are shown to reduce to the quadratic potentials and their minima (also given analytically) of XVSCF in the thermodynamic limit. By self-consistently solving the Dyson equation with frequency-dependent self-energies, XVMP2 has the ability to calculate anharmonic frequencies of fundamentals as well as combinations and overtones in the presence of strong anharmonic resonance without a multireference or quasi-degenerate formulation, which tends to be non-size-consistent. To eliminate the computational bottleneck of XVSCF and XVMP2, which is the high-rank force-constant evaluation, we have developed alternative algorithms in which the diagrammatic equations are recast as a small number of high-dimensional integrals and then evaluated stochastically using a Metropolis Monte Carlo (MC) method. These MC-XVSCF and MC-XVMP2 methods not only remove the need for force-constant evaluation or storage, but also take into account force constants of up to infinite order according to their importance. They are a new branch of quantum Monte Carlo which can calculate frequencies (excitation energies) directly without fixed-node errors.
本文综述了本实验室在分子非调和振动结构的多体量子力学计算领域的最新进展。我们的扩展尺寸振动自洽场(XVSCF)和扩展尺寸二阶多体微扰(XVMP2)方法,不同于它们的父方法(VSCF和VMP2),用能量和戴森自能的图解公式定义,导致零点能量和非谐波振动频率的明显尺寸一致表达式的计算效率更高。XVSCF的有效单模势是二次的,因此每个模态的Schrödinger方程可以解析求解,不像VSCF需要对更复杂的单模势进行波函数的基集展开;在热力学极限下,VSCF的势及其极小值(非调和几何)可以简化为二次势及其极小值(也可以解析地给出)。通过使用频率相关的自能自洽地求解Dyson方程,XVMP2能够在存在强非谐波共振的情况下计算基元的非谐波频率以及组合和泛音,而无需多参考或准简并公式,这往往是非尺寸一致的。为了消除XVSCF和XVMP2的计算瓶颈,即高阶力常数计算,我们开发了替代算法,其中将图解方程重刻成少量高维积分,然后使用Metropolis蒙特卡罗(MC)方法进行随机计算。这些MC-XVSCF和MC-XVMP2方法不仅消除了力常数评估或存储的需要,而且根据其重要性考虑到力常数的无限顺序。它是量子蒙特卡罗的一个新分支,可以直接计算频率(激励能),而不存在固定节点误差。
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引用次数: 8
Cryogenic ion trap vibrational spectroscopy of hydrogen-bonded clusters relevant to atmospheric chemistry 与大气化学相关的氢键团簇的低温离子阱振动光谱
IF 6.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2015-01-02 DOI: 10.1080/0144235X.2014.979659
N. Heine, K. Asmis
Recent advances in the gas phase vibrational spectroscopy of mass-selected ions are described, highlighting experiments on hydrogen-bonded (HBed) clusters relevant to atmospheric chemistry. The use of cryogenic ion traps in combination with the widely tunable and intense radiation from infrared free electron lasers has allowed for new molecular-level insights into the structure and other properties of HBed clusters. Advances and challenges in the interpretation of their vibrational action spectra, in particular, the importance of considering anharmonic effects, are described and discussed. The advantages of isomer-specific measurements relying exclusively on excitations within the vibrational manifold are also evaluated. The article concludes with an outlook on future challenges and perspectives.
描述了质量选择离子的气相振动光谱的最新进展,重点介绍了与大气化学有关的氢键(HBed)簇的实验。低温离子阱与红外自由电子激光器广泛可调的强辐射相结合,使得对HBed簇的结构和其他性质有了新的分子水平的了解。描述和讨论了其振动作用谱解释的进展和挑战,特别是考虑非谐波效应的重要性。还评估了仅依靠振动流形内激励的异构体特异性测量的优点。文章最后对未来的挑战和前景进行了展望。
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引用次数: 108
The interaction of negative charge with carbon dioxide – insight into solvation, speciation and reductive activation from cluster studies 负电荷与二氧化碳的相互作用——从团簇研究中洞察溶剂化、物种形成和还原活化
IF 6.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Pub Date : 2014-10-02 DOI: 10.1080/0144235X.2014.969554
J. M. Weber
The interaction of CO2 with negative charge is of high importance in many natural and industrial processes, since reductive activation is one of the most common and convenient ways to chemically unlock this robust molecule. While free CO2 does not form stable anions, the accessibility of low-lying molecular orbitals is critical for its chemical versatility and allows CO2 to act as solvent as well as a reaction partner for negative ions. Experiments on mass selected cluster ions are highly suitable for the study of the fundamental properties of CO2 and its interaction with excess electrons and anions, since they circumvent many problems associated with experiments in the condensed phase. The combination of mass spectrometry, laser spectroscopy and quantum chemical calculations results in a powerful tool set to address questions of reactivity, ion speciation and solvation, and they can provide key information to understanding the ion chemistry of CO2.
二氧化碳与负电荷的相互作用在许多自然和工业过程中都非常重要,因为还原活化是化学释放这种强大分子的最常见和最方便的方法之一。虽然游离二氧化碳不能形成稳定的阴离子,但低洼分子轨道的可及性对其化学多样性至关重要,并允许二氧化碳作为溶剂以及负离子的反应伙伴。质量选择簇离子的实验非常适合研究CO2的基本性质及其与多余电子和阴离子的相互作用,因为它们避免了与凝聚相实验相关的许多问题。质谱、激光光谱和量子化学计算的结合,形成了一个强大的工具集,用于解决反应性、离子形态和溶剂化的问题,它们可以为理解二氧化碳的离子化学提供关键信息。
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引用次数: 59
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