Ab initio calculations of the conformation and difference electron density of dithio-oxamide

Mareda, Jiri; Gerdil, Raymond

doi:10.1016/0166-1280(85)80093-2

Scientific article

English

Ab initio calculations of the conformation and difference electron density of dithio-oxamide

ContributorsMareda, Jiri; Gerdil, Raymond

Published inJournal of molecular structure. Theochem, vol. 122, no. 3-4, p. 323-326

Publication date1985

Abstract

The conformation and difference electron density maps for dithio-oxamide were calculated by an ab initio method using a 4-31G basis set. The quasi absence of p conjugation through the central C---C bond is revealed.

Affiliation

Faculté des sciences / Section de chimie et biochimie / Département de chimie organique

Citation (ISO format)

MAREDA, Jiri, GERDIL, Raymond. Ab initio calculations of the conformation and difference electron density of dithio-oxamide. In: Journal of molecular structure. Theochem, 1985, vol. 122, n° 3-4, p. 323–326. doi: 10.1016/0166-1280(85)80093-2

Article (Published version)

Identifiers

PID : unige:6239
DOI : 10.1016/0166-1280(85)80093-2

ISSN of the journal0166-1280

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Ab initio calculations of the conformation and difference electron density of dithio-oxamide

The conformation and difference electron density maps for dithio-oxamide were calculated by an ab initio method using a 4-31G basis set. The quasi absence of p conjugation through the central C---C bond is revealed.

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