Question

What are the advantages and disadvantages of using bond length and angle measurements from X-ray crystallographic data and from computational modeling? Do you consider one more accurate than the other?

Answer 1

X-ray crystallographic data more accurate than computational modeling data.

X-ray crystallographic advantages: 100% accurate data is available from X-ray crystallography since a single wavelength light (like laser) is used to measure bond length and angle with bragss law of diffraction method.

X-ray crystallographic disadvantages: 100% crystal structured compound is required for X-ray crystallography.

Computational modeling advantages: No need of physical compound is required. We can perform on solids, liquids, gaseous and some highly advanced super computers are also doing plasma modelling today. If correct algorithm and necessary parameters like temperature, pressure, water environment,are provided they can simulate even our body biological proteien enzyme interactions. This is also accurate (but not more than X-ray) when combines additional data from liquid state NMR spectroscopic data to realize how molecules interact in solution.

Computational modeling disadvantages: Huge amount of data input and output occurs, analyzing this data and cross verification is so much of time consume and simulation continues sometimes even days also compare to X-ray.

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