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化学 1931

《化学键的本质》

莱纳斯·鲍林

把原子的 s 与 p 轨道混成杂化轨道——分子的形状,便随之而定。

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In depth · the introduction

碳原子为什么总是四面体?分子又为什么生成各自的形状?正是这篇论文给出了答案——靠让一个原子,把自己的轨道混合起来。

把这个想法拆开看

长久以来,化学家把分子画成带特定角度的键——碳的四个键,张向一个四面体的四角——可没人说得清这是为什么。1931 年,莱纳斯·鲍林拿起崭新的量子力学,用它解释了这些形状。

他的关键一招,叫作杂化。原子的电子,住在一团团形状各异的云里,叫作轨道——有圆滚滚的「s 云」,也有哑铃状的「p 云」。鲍林指出,原子能把这些云混成一套全新的、彼此相同的云,各自指向特定的方向。键,便沿着每个方向生成,落在两个原子的云交叠得最多的地方——因为交叠越多,键就越强。把碳的一个 s 云与三个 p 云混在一起,你便得到四个指向四面体四角的键:恰恰是化学家画了半个世纪的那个形状。

它从哪里来

鲍林那时还不到三十岁,刚到加州理工,又刚在欧洲学过海森堡与薛定谔方才创立的量子力学。海特勒与伦敦在 1927 年,用它解释了最简单的键——氢分子里的键。鲍林看出了如何把这一洞见带进整个化学,并在 1931 年《美国化学会会志》的一篇论文里——那是一组名篇的头一篇——立下了规则。同一年,物理学家约翰·斯莱特,独立地得到了同样的想法。

它为何重要

化学家所画的结构式,第一次有了背后的物理缘由。键角、双键的刚性、键的强弱——全都从轨道如何交叠里推得出来。鲍林又添上电负性与共振的概念,并把一切汇入 1939 年的一部书,教会了一代人如何思考分子。这批工作,为他带来 1954 年的诺贝尔化学奖。

一个日常的类比

把原子原本的轨道,想成一束圆圆的手电光,外加几束沿坐标轴指着的哑铃状光——要瞄准好几个特定的点,很别扭。杂化,就像把它们统统改装成一模一样、均匀散开的射灯,每一盏,正对房间的一个角。如今每个键,都有一束光直直瞄着它的伙伴,交叠——也就是键的「握力」——便强到了极致。在下方选一种杂化,看光束「啪」地成形。

一个居中的碳原子,键向四周的原子辐射开来:sp 给出成 180° 直线排列的两个键,sp² 给出成 120° 平面三角形的三个键,sp³ 给出指向四面体四角、成 109.5° 的四个键——其中两个以实心楔形与虚线画出,以示前后纵深。

它在知识谱系里的位置

鲍林建立在路易斯 1916 年「键是一对共享电子」的图景,以及 1920 年代的量子力学之上。一种与之对立、又互补的观点——由马利肯等人发展的分子轨道理论——则把电子摊布在整个分子上;自那以后,两种图景一直并存。而鲍林的杂化轨道,至今仍是几乎每个化学学生第一次弄懂「分子为何有形状」时所用的那套说法。

The original document
Original source text
Linus Pauling · J. Am. Chem. Soc. 53(4), 1367–1400 · April 1931 · California Institute of Technology
The problem
G. N. Lewis (1916) had pictured the chemical bond as a pair of electrons shared between two atoms, but the picture could not say why a shared pair binds, why bonds adopt definite angles, or why a saturated carbon atom is tetrahedral. Heitler and London (1927) had just answered the first question for the hydrogen molecule using the new quantum mechanics. Pauling set out to carry that result into the whole of structural chemistry.
Six rules for the electron-pair bond
The paper opens by laying down six rules. The first three restate the shared-pair idea in quantum-mechanical terms: a bond forms from one unpaired electron on each of two atoms; the two electron spins pair and cancel; and the paired electrons then take no further part in bonding. The last three are new and quantitative — the bond's energy comes from the resonance (exchange) of the two electrons between the atoms; of the orbitals available, those of lowest energy form the strongest bonds; and, decisively, a bond tends to lie in the direction in which the atom's bonding orbital is most concentrated, because that direction maximises the overlap of the two orbitals and so the strength of the bond.
Hybrid bond orbitals and the tetrahedral carbon
From the maximum-overlap rule Pauling drew his most consequential result. An atom need not bond through its bare s and p orbitals; it can mix them into equivalent hybrid orbitals that are better directed and overlap more. One s orbital combined with carbon's three 2p orbitals yields four equivalent hybrids pointing to the corners of a regular tetrahedron, mutually 109.47° apart — the long-mysterious tetrahedral carbon of organic chemistry, now derived from quantum mechanics. Mixing s with two p orbitals gives three coplanar bonds at 120°; with one p orbital, two opposed bonds at 180°.
[ … ]
A magnetic criterion
The second half of the paper uses paramagnetic susceptibility — a magnetic measurement of the number of unpaired electrons — as an experimental criterion for the type of bonding in complexes of the transition metals, distinguishing essentially ionic from covalent (electron-pair) bonds. This is the origin of the 'inner-orbital' versus 'outer-orbital' distinction still used for coordination compounds.
What followed
This was the first of a celebrated series. The electronegativity scale and the concept of resonance came in the papers that followed and in the 1939 book that grew out of them. The directed-valence idea was reached independently the same year by the physicist J. C. Slater.
California Institute of Technology · 1931