Towards a valence-orbital/bond-orbital d
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Felice Zuccarello; Giuseppe Del Re
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Article
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1987
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John Wiley and Sons
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English
β 878 KB
We have studied the system NH3.. . H' . . . HN= CH-CH=CH2, which is a model for an enzymatic site characterized by an important pi-electron contribution, with the aim of contributing to the molecular orbital theory of H-bridge formation and proton transfer. A b initio canonical orbitals from STO-3G