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Henry Rzepa's Blog

Henry Rzepa's Blog
Chemistry with a twist
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Computational quantum chemistry has made fantastic strides in the last 30 years. Often deep insight into all sorts of questions regarding reactions and structures of molecules has become possible. But sometimes the simplest of questions can prove incredibly difficult to answer. One such is how accurately can the boiling point of water be predicted from first principles? Or its melting point?

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The discussion appended to the post on curly arrows is continued here. Recollect the curly arrow diagram (in modern style) derived from Robinson’s original suggestion: The pertinent point is that the angle subtended at the nitrogen atom evolves from being bent (~115°) on the left, to linear (180°) on the right.