NISCAIR Online Periodicals Repository

Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.49A [2010] >
IJC-A Vol.49A(04) [April 2010] >

Title: DFT study on the reaction of La (2D) with CH3CHO
Authors: Dai, Guoliang
Chen, Hao
Yan, Hua
Wang, Chuanfeng
Zhong, Aiguo
Keywords: Theoretical chemistry
Density functional calculations
Potential energy surfaces
Reaction mechanisms
Issue Date: Apr-2010
Publisher: CSIR
Abstract: The reaction mechanism of the ground state (2D) La atom with CH3CHO has been studied in detail by density functional theory. All the stationary points has been determined at the UB3LYP/ECP/ 6-311+G** level of theory. Single point UCCSD(T)/ECP/6-311+G** calculations have been used to get accurate values of energies. The titled reaction starts with the formation of a η2-CH3CHO-metal complex followed by C−C, C−O, aldehyde C−H and methyl C−H activation. These reactions can lead to four products, i. e., LaCO+CH4, HLaCH3+CO, LaO+C2H4 and LaCH2CO+H2. As the energies of the intermediates, transition states and products involved in the reaction lie below those of the reactants, La(2D) + CH3CHO, (except TS38, only 0.18 kcal/mol relative to the reactants), the reaction between La(2D) and CH3CHO is expected to occur spontaneously over the doublet potential energy surface. The present results may be helpful in understanding the mechanism of the titled reaction and further experimental investigation of the reaction.
Page(s): 431-436
Source:IJC-A Vol.49A(04) [April 2010]

Files in This Item:

File Description SizeFormat
IJCA 49A(4) 431-436.pdf498.38 kBAdobe PDFView/Open
 Current Page Visits: 1347 
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: 169046 since 01-Sep-2015  Last updated on 29-Jun-2016Webmaster: