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On the geometry, ionization and dissociation energies of the formyl anion (HCO−)

✍ Scribed by Minh Tho Nguyen

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 403 KB
Volume: 145
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80178-7

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✦ Synopsis

The structure and energetics ofthe formyl anion have been determined using ab initio MO calculations. Employing an empirical correction on the directly computed values, the following geometrical parameters (rO) are predicted for HCO-: r(CO)=l.236~0.002~,r(CH)=1.221~0.006~and~HCO=109.8f1".AttheUMP2/6-311++G(3df,2p)levelwithzeropoint correction, the electron affinity of HCO is 0.156 eV (exp. 0.313 eV). The CH bond energy in HCO-is estimated to be 6.0 kcal/mol. Comparisons are made with previous experimental and theoretical results. The standard heat of formation of the anion is updated (A&,s (HCO-) = 120.2 kcal/mol).

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