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Volumn 2, Issue 4, 2004, Pages 578-584

Hydrogen bonding between histidine and lignin model compounds or redox mediators as calculated with the DFT method. Effects on the ease of oxidation

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOLS; CHLORINE; COMPLEXATION; DEGRADATION; DISSOCIATION; ENZYMES; HYDROGEN BONDS; LIGNIN; OXIDATION; PROBABILITY DENSITY FUNCTION; REDOX REACTIONS;

EID: 1342287593     PISSN: 14770520     EISSN: None     Source Type: Journal    
DOI: 10.1039/b314991a     Document Type: Article
Times cited : (23)

References (70)
  • 14
    • 84962454505 scopus 로고    scopus 로고
    • note
    • The electron density in hydrogen atoms is low and therefore they give a poor X-ray signal. Hence, hydrogen bond bridges can only be postulated based on crystallographic data.
  • 28
    • 84962459321 scopus 로고    scopus 로고
    • note
    • From this point 2AP is regarded as a redox mediator in the text.
  • 30
    • 84962454540 scopus 로고    scopus 로고
    • note
    • -1 instead of eV.
  • 31
    • 84962459314 scopus 로고    scopus 로고
    • http://webbook.nist.gov/chemistry/.
  • 35
    • 84962475285 scopus 로고    scopus 로고
    • This has been shown to be the case for purine-pyrimidine base pairs. See ref. 36-38
    • This has been shown to be the case for purine-pyrimidine base pairs. See ref. 36-38.
  • 41
    • 84962351813 scopus 로고    scopus 로고
    • note
    • 42 oxidation potential of 1,2-dimethoxybenzene of 1.44 V/NHE.
  • 45
    • 84962351802 scopus 로고    scopus 로고
    • note
    • -1 for the radical cation.
  • 48
    • 84962475262 scopus 로고    scopus 로고
    • note
    • During discussions in meetings and conferences we have found other researchers encountered a similar experience.
  • 50
    • 84962459352 scopus 로고    scopus 로고
    • note
    • As a consequence of the increase in bond strength, the H-bond distances between the BA-derivatives and IM are decreased by 0.12-0.27 Å upon oxidation. For example in veratryl alcohol the H-bond length is 1.90 Å in the parent pair but only 1.63 Å in the oxidized species. In comparison, in the O-H covalent bond lengths in the BA-derivatives, the removal of an electron from the pairs results, however, in only small changes (∼0.05 Å).
  • 51
    • 84962419706 scopus 로고    scopus 로고
    • note
    • 2O are comparable to ammonia.
  • 55
    • 84962393548 scopus 로고    scopus 로고
    • note
    • 56
  • 59
    • 84962393508 scopus 로고    scopus 로고
    • note
    • Here, the Counterpoise method cannot be applied because one needs two separate entities in order to get the H-bond energy.
  • 60
    • 84962393498 scopus 로고    scopus 로고
    • note
    • -1.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.