메뉴 건너뛰기




Volumn 45, Issue 18, 2006, Pages 2893-2897

Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations

Author keywords

Ab initio calculations; Hydrolysis; Reaction mechanisms; Solvent effects; Thermodynamics

Indexed keywords

AB INITIO CALCULATIONS; CAR-PARRINELLO METADYNAMICS SIMULATION; NUCLEOPHILIC ATTACK; SOLVENT EFFECTS;

EID: 33746191904     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200600283     Document Type: Article
Times cited : (70)

References (24)
  • 16
    • 33746204360 scopus 로고    scopus 로고
    • note
    • Equilibrium simulations show that the hydroxide ion, which undergoes structural diffusion in the bulk, is for most of the time separated from formamide by more than 5 Å. At the closest approach observed within 15 ps of dynamics (3.9 Å), the hydroxide ion was separated from formamide by one layer of water molecules.
  • 18
    • 33746248030 scopus 로고    scopus 로고
    • note
    • See Supporting Information for a summary of data characterizing the 2D free-energy surface. Therein, we also discuss more technical aspects such as the accuracy of the metadynamics simulation and electronic structure method used, and possible uncertainties due to nuclear quantum effects.
  • 21
    • 33746248009 scopus 로고    scopus 로고
    • The CPMD consortium, MPI für Festkörperforschung and the IBM Zurich Research Laboratory
    • CPMD Version 3.10.0, The CPMD consortium, http://www.cpmd.org, MPI für Festkörperforschung and the IBM Zurich Research Laboratory, 2005.
    • (2005) CPMD Version 3.10.0


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.