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Volumn 110, Issue 24, 2006, Pages 7649-7654

Ab initio optical rotatory dispersion and electronic circular dichroism spectra of (S)-2-chloropropionitrile

Author keywords

[No Author keywords available]

Indexed keywords

CHLOROPROPIONITRILE; ELECTRONIC CIRCULAR DICHROISM; OPTICAL ROTATORY DISPERSION;

EID: 33745778675     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061241h     Document Type: Article
Times cited : (35)

References (72)
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    • (1995) Modern Electronic Structure Theory , pp. 1047-1131
    • Bartlett, R.J.1
  • 13
    • 0002419099 scopus 로고    scopus 로고
    • Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, Chapter 2
    • Crawford, T. D.; Schaefer, H. F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: New York, 2000; Vol. 14, Chapter 2, pp 33-136.
    • (2000) Reviews in Computational Chemistry , vol.14 , pp. 33-136
    • Crawford, T.D.1    Schaefer, H.F.2
  • 57
    • 33745795743 scopus 로고    scopus 로고
    • note
    • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P. O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
  • 69
    • 33750044880 scopus 로고    scopus 로고
    • Lipkowitz, K. B., Larter, R., Cundari, T. R., Eds.; VCH Publishers: New York, Chapter 3
    • Grimme, S.; In Reviews in Computational Chemistry; Lipkowitz, K. B., Larter, R., Cundari, T. R., Eds.; VCH Publishers: New York, 2004; Vol. 20, Chapter 3, pp 153-218.
    • (2004) Reviews in Computational Chemistry , vol.20 , pp. 153-218
    • Grimme, S.1
  • 71
    • 33745794463 scopus 로고    scopus 로고
    • note
    • It should be noted that the B3LYP length-gauge specific-rotation contributions reported in Table 4 cannot be directly compared to the augcc-pVDZ specific rotations in Table 3 because of the use of GIAO's to obtain the latter. However, the B3LYP/aug-cc-pVDZ length-gauge non-GIAO rotations differ by only 4° at short wavelengths, suggesting that we may draw reasonable conclusions regarding the validity of the sum-over-states approach in estimating the total specific rotations.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.