Ab initio SCF investigation of 3-aminopropanol and 3-aminopropanal

Anne-Marie Kelterer; Michaela Flock; Michael Ramek

Ab initio SCF investigation of 3-aminopropanol and 3-aminopropanal

Anne-Marie Kelterer, Michaela Flock, Michael Ramek

Publikation: Beitrag in einer Fachzeitschrift › Artikel › Begutachtung

Abstract

Results of ab initio SCF (43lG) studies of the potential energy surfaces of 3-amino-
propanol and 3-aminopropanal are reported. Geometry data of all local minima are given and various intramolecular interactions are deduced from these data. All reaction paths in the potential energy surface of 3aminopropanal and selected reaction paths in the potential energy surface of 3aminopropanol are discussed.

Originalsprache	englisch
Seiten (von - bis)	35-59
Fachzeitschrift	Journal of Molecular Structure : Theochem
Jahrgang	276
Publikationsstatus	Veröffentlicht - 1992

Fields of Expertise

Sonstiges

Quantenchemie: intramolekulare Wasserstoffbrücken
Kelterer, A., Ramek, M. & Flock, M.
1/01/95 → 31/12/98
Projekt: Forschungsprojekt

Dieses zitieren

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title = "Ab initio SCF investigation of 3-aminopropanol and 3-aminopropanal",

abstract = "Results of ab initio SCF (43lG) studies of the potential energy surfaces of 3-amino-propanol and 3-aminopropanal are reported. Geometry data of all local minima are given and various intramolecular interactions are deduced from these data. All reaction paths in the potential energy surface of 3aminopropanal and selected reaction paths in the potential energy surface of 3aminopropanol are discussed.",

author = "Anne-Marie Kelterer and Michaela Flock and Michael Ramek",

year = "1992",

language = "English",

volume = "276",

pages = "35--59",

journal = "Journal of Molecular Structure : Theochem",

issn = "1872-7999",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Ab initio SCF investigation of 3-aminopropanol and 3-aminopropanal

AU - Kelterer, Anne-Marie

AU - Flock, Michaela

AU - Ramek, Michael

PY - 1992

Y1 - 1992

N2 - Results of ab initio SCF (43lG) studies of the potential energy surfaces of 3-amino-propanol and 3-aminopropanal are reported. Geometry data of all local minima are given and various intramolecular interactions are deduced from these data. All reaction paths in the potential energy surface of 3aminopropanal and selected reaction paths in the potential energy surface of 3aminopropanol are discussed.

AB - Results of ab initio SCF (43lG) studies of the potential energy surfaces of 3-amino-propanol and 3-aminopropanal are reported. Geometry data of all local minima are given and various intramolecular interactions are deduced from these data. All reaction paths in the potential energy surface of 3aminopropanal and selected reaction paths in the potential energy surface of 3aminopropanol are discussed.

M3 - Article

SN - 1872-7999

VL - 276

SP - 35

EP - 59

JO - Journal of Molecular Structure : Theochem

JF - Journal of Molecular Structure : Theochem

ER -

Ab initio SCF investigation of 3-aminopropanol and 3-aminopropanal

Abstract

Fields of Expertise

Fingerprint

Projekte

Quantenchemie: intramolekulare Wasserstoffbrücken

Dieses zitieren