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Volumn 118, Issue 43, 1996, Pages 10571-10576

A theoretical study of chlorine atom and methyl radical addition to nitrogen bases: Why do Cl atoms form two-center - Three electron bonds whereas CH3 radicals form two-center - Two-electron bonds?

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CALCULATION; CHLORINATION; DRUG SYNTHESIS; MOLECULAR DYNAMICS; REACTION ANALYSIS; THEORY; THERMODYNAMICS;

EID: 0029796217     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9613973     Document Type: Article
Times cited : (46)

References (64)
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    • (1989) Free Radicals in Biology and Medicine, 2nd Ed.
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    • Free Radicals in Synthesis and Biology
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    • (1989) NATO ASI Series C: Mathematical and Physical Sciences , vol.260
    • Minisci, F.1
  • 3
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    • Springer-Verlag: Berlin Heidelberg
    • See for example: (a) Halliwell, B.; Gutteridge, J. M. C. Free Radicals in Biology and Medicine, 2nd ed.; Clarendon Press: Oxford, 1989. (b) Free Radicals in Synthesis and Biology: NATO ASI Series C: Mathematical and Physical Sciences, Vol. 260; Minisci, F., Ed.; Kluwer: Dordrecht, 1989. (c) Davies, D. I; Parrott, M. J. In Reactivity and Structure Concepts in Organic Chemistry; Springer-Verlag: Berlin Heidelberg, 1978; Vol. 7. (d) Russell, G. A. In Free Radicals; Kochi, J., Ed.; Wiley: New York, 1973; Vol. I, Chapter 7.
    • (1978) Reactivity and Structure Concepts in Organic Chemistry , vol.7
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    • note
    • (a) ACES II an ab initio quantum chemical program system written by Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. It includes the VMOL integral and VPROPS property integral programs written by Almlöf, J.; Taylor, P. R., and a modified version of the integral derivative program ABACUS written by Helgaker, T. U.; Jensen, H. J, A.; Jørgensen, P.; Olsen, J.; Taylor, P. R.
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  • 41
    • 10544225299 scopus 로고    scopus 로고
    • note
    • The UHF/6-31G(d) Cl-N bond lengths are 2.684 (10), 2.402 (11). 3.276 (12), 2.837 (13a), and 2.838 (14) Å.
  • 42
    • 10544244090 scopus 로고    scopus 로고
    • note
    • 23
  • 44
    • 10544238775 scopus 로고    scopus 로고
    • note
    • -1.
  • 47
    • 10544222341 scopus 로고    scopus 로고
    • note
    • 3 at the G2(MP2) and G2 levels at 0 K are -516.13777 and -516.14892 au, respectively.
  • 49
    • 10544228064 scopus 로고    scopus 로고
    • note
    • 33


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.