Please use this identifier to cite or link to this item:
Title: Influence of hydrogen bonding on the conformational stability of calix[4]crown-4 ether
Authors: Kumar, Satish
Mathew, K M
Sahoo, P R
Kumar, Arun
Keywords: Conformational stability;Hydrogen bonding;Calix[4]arenes, Calix[4]crown-4 ether
Issue Date: 13-Jan-2015
Abstract: The conformational characteristics of calix[4]crown-4 ether have been studied using different quantum mechanical methods. The structures optimized by the HF/6-31G(d), B3LYP/6-31G(d)/ 6-311G(d), MPW1B95/6-31G(d), MPW1PW91/6-31G(d) and M062X methods. The relative stability of different conformers follow the order: cone > partial-cone > 1,3-alternate. Short O-Hπ and intramolecular hydrogen bonds are observed in different conformers of calix[4]crown-4 ether. The relative stability of different conformers is dependent on the number and strength of intramolecular non-covalent interactions.
Page(s): 52-57
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.54A(01) [January 2015]

Files in This Item:
File Description SizeFormat 
IJCA 54A(1) 52-57_Suppl Data.pdfSupplementary Data65.42 kBAdobe PDFView/Open
IJCA 54A(1) 52-57.pdfMain Article135.68 kBAdobe PDFView/Open

Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.