Density-functional investigation of some decomposition routes of methyl nitrate Academic Article

abstract

• Two density-functional methods, B3/LYP/6-31+G(d) and B3/PW91/6-31G(d,p) have been used to investigate some possible decomposition pathways for methyl nitrate. Two likely ones were found to be (a) loss of NO2, followed by eventual rearrangement to H2C-OH, and (b) formation of H2C=O and HONO. The initial energy requirement for each process is about 40 kcal/mol, and the second is exothermic, H = -16 kcal/mol of H3C-ONO2. The B3/LYP procedure is found to underestimate the H3CO-NO2 and H3C-ONO2 dissociation energies by about 6 kcal/mol. 1997 John Wiley & Sons, Inc.

authors

• Seminario, Jorge

published proceedings

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

• Politzer, P., Seminario, J. M., Concha, M. C., & Zacarias, A. G.

complete list of authors

• Politzer, P||Seminario, JM||Concha, MC||Zacarias, AG

publication date

• January 1997

publisher

• Wiley  Publisher

published in

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY  Journal

keywords

• 34 Chemical Sciences
• 3405 Organic Chemistry
• 3407 Theoretical And Computational Chemistry

Digital Object Identifier (DOI)

• 10.1002/(SICI)1097-461X(1997)64:2<205::AID-QUA7>3.0.CO;2-#

start page

• 205

end page

• 210

volume

• 64

issue

• 2

URL

• http%3A%2F%2Fdx.doi.org%2F10.1002%2F%28sici%291097-461x%281997%2964%3A2%253C205%3A%3Aaid-qua7%253E3.0.co%3B2-%23