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化學 1931

《化學鍵的本質》

萊納斯·鮑林

把原子的 s 與 p 軌域混成雜化軌域——分子的形狀,便隨之而定。

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In depth · the introduction

碳原子為什麼總是四面體?分子又為什麼生成各自的形狀?正是這篇論文給出了答案——靠讓一個原子,把自己的軌域混合起來。

把這個想法拆開看

長久以來,化學家把分子畫成帶特定角度的鍵——碳的四個鍵,張向一個四面體的四角——可沒人說得清這是為什麼。1931 年,萊納斯·鮑林拿起嶄新的量子力學,用它解釋了這些形狀。

他的關鍵一招,叫作雜化。原子的電子,住在一團團形狀各異的雲裡,叫作軌域——有圓滾滾的「s 雲」,也有啞鈴狀的「p 雲」。鮑林指出,原子能把這些雲混成一套全新的、彼此相同的雲,各自指向特定的方向。鍵,便沿著每個方向生成,落在兩個原子的雲交疊得最多的地方——因為交疊越多,鍵就越強。把碳的一個 s 雲與三個 p 雲混在一起,你便得到四個指向四面體四角的鍵:恰恰是化學家畫了半個世紀的那個形狀。

它從哪裡來

鮑林那時還不到三十歲,剛到加州理工,又剛在歐洲學過海森堡與薛丁格方才創立的量子力學。海特勒與倫敦在 1927 年,用它解釋了最簡單的鍵——氫分子裡的鍵。鮑林看出了如何把這一洞見帶進整個化學,並在 1931 年《美國化學會會誌》的一篇論文裡——那是一組名篇的頭一篇——立下了規則。同一年,物理學家約翰·斯萊特,獨立地得到了同樣的想法。

它為何重要

化學家所畫的結構式,第一次有了背後的物理緣由。鍵角、雙鍵的剛性、鍵的強弱——全都從軌域如何交疊裡推得出來。鮑林又添上電負度與共振的概念,並把一切彙入 1939 年的一部書,教會了一代人如何思考分子。這批工作,為他帶來 1954 年的諾貝爾化學獎。

一個日常的類比

把原子原本的軌域,想成一束圓圓的手電光,外加幾束沿坐標軸指著的啞鈴狀光——要瞄準好幾個特定的點,很彆扭。雜化,就像把它們統統改裝成一模一樣、均勻散開的射燈,每一盞,正對房間的一個角。如今每個鍵,都有一束光直直瞄著它的夥伴,交疊——也就是鍵的「握力」——便強到了極致。在下方選一種雜化,看光束「啪」地成形。

一個居中的碳原子,鍵向四周的原子輻射開來:sp 給出成 180° 直線排列的兩個鍵,sp² 給出成 120° 平面三角形的三個鍵,sp³ 給出指向四面體四角、成 109.5° 的四個鍵——其中兩個以實心楔形與虛線畫出,以示前後縱深。

它在知識譜系裡的位置

鮑林建立在路易斯 1916 年「鍵是一對共享電子」的圖景,以及 1920 年代的量子力學之上。一種與之對立、又互補的觀點——由馬利肯等人發展的分子軌域理論——則把電子攤布在整個分子上;自那以後,兩種圖景一直並存。而鮑林的雜化軌域,至今仍是幾乎每個化學學生第一次弄懂「分子為何有形狀」時所用的那套說法。

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