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Theoretical studies on the bonding characteristics and charge topology of a ketene–pyridine ylide

✍ Scribed by De-Cai Fang; Xiao-Yuan Fu

Book ID: 114143145
Publisher: Elsevier Science
Year: 1998
Tongue: English
Weight: 496 KB
Volume: 455
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(98)00236-x

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## Abstract The binding energies, geometries, and electronic structures of cationic ironbenzene and ironpyridine complexes have been studied by the two hybrid DFT‐HF approaches __m__PW1PW91 and B3LYP, as well as the AQCC and MR‐AQCC extension. The AQCC results confirm the experimental binding ene