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Volumn 126, Issue 9, 2004, Pages 2978-2990

Dioxygen Activation in Methane Monooxygenase: A Theoretical Study

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETISM; CHEMICAL ACTIVATION; CHEMICAL BONDS; COMPLEXATION; REACTION KINETICS; THERMODYNAMICS;

EID: 1542377662     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja036506+     Document Type: Article
Times cited : (118)

References (94)
  • 51
    • 0012922953 scopus 로고    scopus 로고
    • Schrödinger, Inc., Portland, Oregon
    • Jaguar v4.1, Schrödinger, Inc., Portland, Oregon, 2000.
    • (2000) Jaguar v4.1
  • 63
    • 1542340794 scopus 로고    scopus 로고
    • note
    • The solvation energy of water has been computed using a continuum solvation model and amounts to 7.47 kcal/mol.
  • 64
    • 1542370450 scopus 로고    scopus 로고
    • note
    • 2O(aq) are solvation free energies. Adding these free energies of solvation to the computed enthalpies for the model systems is technically not appropriate and then creates a 'hybrid-energy' that is not ΔH in a rigorous sense. However, it is impossible to separate the free energy of solvation obtained from Henry's law or the continuum solvation model into an enthalpic and entropic term. For simplicity, we neglect this detail and use ΔH to denote the solvation-corrected enthalpy.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.