Heats of formation of organic molecules by  Ab Initio  calculations: Carboxylic acids and esters | Zendy

Allinger Norman L. | Zendy; Schmitz Lawrence R. | Zendy; Motoc Ioan | Zendy; Bender Charles | Zendy; Labanowski Jan K. | Zendy

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Heats of formation of organic molecules by Ab Initio calculations: Carboxylic acids and esters

Author(s) -

Allinger Norman L.,

Schmitz Lawrence R.,

Motoc Ioan,

Bender Charles,

Labanowski Jan K.

Publication year - 1992

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540130707

Subject(s) - ab initio , computational chemistry , chemistry , organic molecules , molecule , ab initio quantum chemistry methods , organic chemistry

A bond and group equivalent scheme that allows the calculation of heats of formation for carboxylic acids and esters from ab initio 6‐31G* energies has been developed. For a group of 16 compounds, the rms error for the calculated heats of formation was 0.64 kcal/mol. Heats of formation have been predicted for an additional seven compounds for which the experimental values are either unknown or suspect. © 1992 by John Wiley & Sons, Inc.

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