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Volumn 100, Issue 8, 1996, Pages 2950-2956

Calculation of ionization potentials and C-H bond dissociation energies of toluene derivatives

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EID: 33748567505     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952046y     Document Type: Article
Times cited : (67)

References (43)
  • 5
    • 0002256608 scopus 로고
    • Everse, J., Everse, K. E., Grisham, M. B., Eds.; CRC Press: Boca Raton, FL
    • Griffin, B. W. In Peroxidases in Chemistry and Biology; Everse, J., Everse, K. E., Grisham, M. B., Eds.; CRC Press: Boca Raton, FL, 1991; Vol. II, pp 85-137.
    • (1991) Peroxidases in Chemistry and Biology , vol.2 , pp. 85-137
    • Griffin, B.W.1
  • 26
    • 85033039900 scopus 로고    scopus 로고
    • note
    • For toluene, the optimization at the MP2 level changes the IP on the MP2 level by less than 1 kcal/mol; the PMP2 result changes by less than 0.1 kcal/mol. The calculation for p-nitrotoluene yields IPs that are 0.7 kcal/mol lower (MP2) or 5.1 kcal/mol higher (PMP2) than the results for the 6-31G* geometry. This means they are essentially unchanged at the MP2 level and even deteriorated after annihilation of the quartet contribution.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.