NISCAIR Online Periodicals Repository

Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.51A [2012] >
IJC-A Vol.51A(11) [November 2012] >

Title: A DFT study on the mechanism of the gas phase reaction of niobium with acetaldehyde
Authors: Wang, Yong
Chen, Gui-hua
Keywords: Theoretical chemistry
Density functional calculations
Potential energy surfaces
Issue Date: Nov-2012
Publisher: NISCAIR-CSIR, India
Abstract: The reaction between niobium atom and acetaldehyde has been investigated with a DFT approach. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction starts with the formation of a η2-CH3CHO-metal complex followed by C−C, aldehyde C−H, methyl C−H and C−O bond activation. These reactions can lead to several different products, viz., NbCO+CH4, NbCOCH2+H2, NbCOCH3+H, NbCHO CH2+H, NbH+CH3CO, NbO+CH3CH and NbO+C2H4. The spin-forbidden reaction, 6Nb+CH3CHO → 2IM9 is found to be energetically most favorable. According to the identified reaction mechanisms, the sextet–quartet and quartet–doublet surface crossings are suggested and the crossing region is approximately determined. The present results may be helpful in understanding the mechanism of the title reaction and in experimental investigations of the reaction.
Page(s): 1553-1560
CC License:  CC Attribution-Noncommercial-No Derivative Works 2.5 India
ISSN: 0975-0975(Online); 0376-4710(Print)
Source:IJC-A Vol.51A(11) [November 2012]

Files in This Item:

File Description SizeFormat
IJCA 51A(11) 1553-1560.pdf268 kBAdobe PDFView/Open
 Current Page Visits: 120 
Recommend this item


Online Submission of Articles |  NISCAIR Website |  National Knowledge Resources Consortium |  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 © 2015 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: 133644 since 01-Sep-2015  Last updated on 27-May-2016Webmaster: