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Bond orders from ab initio calculations and a test of the principle of bond order conservation

โœ Scribed by Lendvay, George


Book ID
125534788
Publisher
American Chemical Society
Year
1989
Tongue
English
Weight
993 KB
Volume
93
Category
Article
ISSN
0022-3654

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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