Appraisal of solvation effects on chemical functional groups: Amides and esters in terms of transferable subgroup contributions

Journal Article · Wed Apr 26 00:00:00 EDT 1989 · Journal of the American Chemical Society; (USA)

DOI:https://doi.org/10.1021/ja00191a045· OSTI ID:5119427

Alagona, G; Ghio, C ^[1]; Igual, J ^[2]; Tomasi, J ^[3]

---

1. Istituto di Chimica Quantistica ed Energetica Molecolare del C.N.R., Pisa (Italy)
2. Facultat de Ciencias de Tarragona, Tarragona (Spain)
3. Universita di Pisa (Italy)

The basic aspects of the solvation of N-methylformamide and methyl formate, obtained and analyzed in other paper on the basis of a full ab initio MO SCF procedure, are here examined by making use of a semiclassical model that replaces the full ab initio calculations with a library of chemical group descriptions derived from wave functions at the 4-31G level. The procedure outlined in this paper permits a sequence of approximations of increasing realism, each related to the introduction of additional physical effects, eventually reaching the ab initio level. Even the lowest levels of the procedure, however, are able to describe the essential aspects of the solvation of the two test molecules.

• OSTI ID: 5119427
• Journal Information: Journal of the American Chemical Society; (USA), Vol. 111:9; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ESTERS
SOLVATION
FORMAMIDE
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
SELF-CONSISTENT FIELD
THEORETICAL DATA
WAVE FUNCTIONS
AMIDES
DATA
FUNCTIONS
INFORMATION
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
400201* - Chemical & Physicochemical Properties