Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases.

Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases. Research Abstract Details 

Research Abstract Table of Contents

Jump to the:

Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases. Abstract Text:

Detailed investigations of electronic effects taking place within the molecular system of o-hydroxy Schiff bases have been performed. The analysis of geometry, local and global aromaticity, selected AIM-based parameters, and finally, pi-electron currents induced in the systems under consideration have been performed on the basis of quantum chemical calculations at the B3LYP/6-311+G** level of theory. The relation between localization/delocalization of pi-electrons within the whole system has been described. It has been shown that the character of the bond which is common to the phenylic ring and the quasi-ring formed as a result of H-bond formation has a crucial impact on the strength of H-bonding. The strongest H-bonds can be observed for the systems in which the sequence of formally single and double bonds within the H-bridged quasi-ring enable a pi-electronic coupling. These observations indicate that pi-electron effects play a fundamental role in the stabilization of the hydrogen bridge within omicron-hydroxy Schiff bases. Analysis of pi-ring currents induced by a magnetic field perpendicular to the molecular plane of selected analyzed systems confirms these conclusions.

Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases. Publishing Authors By Initials

For similar abstracts research abstracts see: abstracts research

PUBMED ID PMID:

MEDLINE DATE:

Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of organic chemistry

VOLUME: 73

Page Numbers: 2138-45

Journal Abbreviation: J. Org. Chem.

ISSN: 0022-3263

DAY: 28

MONTH: 02

YEAR: 2008

Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 2985193

Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases. Keywords Mesh Terms:

KEYWORDS:

MESH TERMS:

Chemical & Substance for Abstract: Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases. Information

Substance Name:

Registry Number:

Grant and Affiliation Information for Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases.

AFFILIATION: Department of Chemistry, Warsaw University, Pasteura 1, 02-093 Warsaw, Poland.

Country: United States

AGENCY:

GRANT:

ACRONYM:

MEDLINETA: J Org Chem

REFSOURCE:

DATABASENAME:

ACCESSION NUMBER:

Number Hits: 0

Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases Related Publications

• Calculation of dipole-shielding polarizabilities (sigma(alphabetagamma)I): the influence of uniform electric field effects on the shielding of backbone nuclei in proteins.
• Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules.
• Relation between pi-electron localization/delocalization and H-bond strength in derivatives of omicron-hydroxy-schiff bases.
• Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power.
• Spatial ring current model for the prismane molecule.
• Topology of magnetic-field induced electron current density in the cubane molecule.