Nghiên cứu lí thuyết cơ chế phản ứng của axit fulminic với nguyên tử flo

Nguyễn Trọng Nghĩa, Nguyễn Thị Minh Huệ
Author affiliations

Authors

  • Nguyễn Trọng Nghĩa
  • Nguyễn Thị Minh Huệ

DOI:

https://doi.org/10.15625/4983

Keywords:

Reaction mechanism, F atom, forming HF, fulminic acid HCNO, potential energy surface (PES)

Abstract

The mechanism for the HCNO + F reaction has been investigated at the B3LYP/6-311++G(3df,2p) level of theory. The potential energy surface (PES) for this system shows that there are ten different product pathways: PR1 (CNO· +HF), PR2 (HCN + OF·), PR3 (HCF: + NO), PR4 (OCNF + H), PR5 (FCN + ·OH), PR6 (HF + ·CNO_cy), PR7 (FCNO + H), PR8 (OCNH + F). PR9 (OCN· + HF) and PR10 (CO + NHF·). The results indicate that PR1 (CNO· +HF), PR3 (HCF: + NO) and PR5 (FCN + OH) are the major product channels with minor contributions from PR4 (OCNF + H), PR6 (HF + ·CNO_cy), PR8 (OCNH + F), PR9 (OCN· + HF), PR10 (CO + NHF·) whereas the other channels for PR2 (HCN + OF·), PR7 (FCNO + H) are less favorable.

Keywords: Reaction mechanism, F atom, forming HF, fulminic acid HCNO, potential energy surface (PES).

Downloads

Download data is not yet available.

Published

17-09-2014

How to Cite

Nghĩa, N. T., & Minh Huệ, N. T. (2014). Nghiên cứu lí thuyết cơ chế phản ứng của axit fulminic với nguyên tử flo. Vietnam Journal of Chemistry, 52(1), 117. https://doi.org/10.15625/4983

Issue

Section

Articles