NISCAIR Online Periodicals Repository

NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR)  >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.46A [2007] >
IJC-A Vol.46A(12) [December 2007] >


Title: Theoretical studies on stable geometries of C₇₈O₆ based on C₂v-C₇₈
Authors: Zhang, W
Wu, S
Wen, X
Issue Date: Dec-2007
Publisher: CSIR
Abstract: The semi-empirical AM1 and INDO/CIS methods as well as density function theory have been used to study equilibrium geometries and spectroscopic properties of the possible isomers of C₇₈O₆ based on C₂v-C₇₈. The most stable geometry at the ground state of C₇₈O₆ is found to be 28, 29, 30, 31, 52, 53, 70, 71, 73, 78, 75, 76-C₇₈O₆ (A). The C(70)-C(71) and C(75)-C(76) bonds are opened up to form annulene-like structures, whereas the other four bonds are not broken and show epoxy features in C₇₈O₆ (A). The oxygen atoms added tend to approach the sites vacated by the previous oxygen atoms since the conjugation system in C₂v-C₇₈ is destroyed at these sites. Based on the B3LYP/6-31G optimized geometries, the main absorptions in the electronic spectra and the stretching vibrations of the C=C bonds in the IR spectra of C₇₈O₆ isomers are blue shifted as compared with those of C₂v-C₇₈ calculated using the INDO/CIS and AM1 method, respectively. The chemical shifts of the carbon atoms in the epoxy and annulene-type structures of C₇₈O₆ isomers, calculated at B3LYP/6-31G level, move upfield.
Page(s): 1911-1916
ISSN: 0376-4710
Source:IJC-A Vol.46A(12) [December 2007]

Files in This Item:

File Description SizeFormat
IJCA 46A(12) 1911-1916.pdf144.06 kBAdobe PDFView/Open
 Current Page Visits: 646 
Recommend this item

 

National Knowledge Resources Consortium |  NISCAIR Website |  Contact us |  Feedback

Disclaimer: NISCAIR assumes no responsibility for the statements and opinions advanced by contributors. The editorial staff in its work of examining papers received for publication is helped, in an honorary capacity, by many distinguished engineers and scientists.

CC License Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India

Copyright © 2012 The Council of Scientific and Industrial Research, New Delhi. All rights reserved.

Powered by DSpace Copyright © 2002-2007 MIT and Hewlett-Packard | Compliant to OAI-PMH V 2.0

Home Page Total Visits: 574997 since 06-Feb-2009  Last updated on 26-Aug-2014Webmaster: nopr@niscair.res.in