Assessment of density-functionals for describing the X− + CH3ONO2 gas-phase reactions with X = F, OH, CH2CN-Reference-Cited by-同舟云学术

Assessment of density-functionals for describing the X− + CH3ONO2 gas-phase reactions with X = F, OH, CH2CN

Published:2014 Issue:48 Volume:16 Page:26769-26778
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Proenza Yaicel G.¹²³⁴⁵,de Souza Miguel A. F.¹²³⁴⁵,Ventura Elizete⁶²⁷⁸,do Monte Silmar A.⁶²⁷⁸,Longo Ricardo L.¹²³⁴⁵

Affiliation:

1. Departamento de Química Fundamental

2. CCEN

3. Universidade Federal de Pernambuco

4. Cidade Universitária

5. Recife, Brazil

6. Departamento de Química

7. Universidade Federal da Paraíba

8. João Pessoa, Brazil

Abstract

The energetics of the E_CO2, S_N2@C and S_N2@N channels of X⁻ + CH₃ONO₂ (X = F, OH, CH₂CN) gas-phase reactions were computed with several functionals and compared to CCSD(T)/CBS.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP03674C

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