Can Computational Chemistry Provide Reliable Information About Novel Compounds?
Viewpoint: Yes, properly used, computational chemistry can be a reliable guide to the properties of novel compounds.
Viewpoint: No, computational chemistry is not a reliable guide to the properties of novel compounds.
In 1897, British physicist J. J. Thomson announced the discovery of the electron. Fourteen years later, New Zealander Ernest Rutherford, working at the University of Manchester, astounded the physics world by demonstrating that all the positive charge in the atom is concentrated in a tiny nucleus. Rutherford's discovery was unsettling because the laws of Newton's mechanics and the more recently discovered laws of electricity and magnetism were utterly inconsistent with the existence of stable arrays of electrons either standing still or moving around a nucleus. Over the next 20 years, physicists, notably Bohr, Heisenberg, Schrödinger, Dirac, and Pauli, developed quantum mechanics. Quantum mechanics is a comprehensive theory of motion that agrees with Newtonian mechanics for macroscopic objects but describes the motion of subatomic particles. The theory was confirmed by detailed agreement with experimental results and allows for stable electron motion around a point-like nucleus.
Although modern chemistry texts almost invariably begin with a discussion of atomic structure and explain chemical phenomena in terms of the sharing or exchange of electrons, it would be a serious mistake to believe that modern chemistry began with the discovery of the electron.
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