메뉴 건너뛰기




Volumn 11, Issue 29, 2013, Pages 4847-4859

Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: A new strategy for simple and rapid detection of structural misassignments

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL FUNCTIONALITY; EXPERIMENTAL DATUM; GEOMETRY OPTIMIZATION; MOLECULAR COMPLEXITY; NMR CALCULATIONS; NMR CHEMICAL SHIFTS; RAPID IDENTIFICATION; STATISTICAL PARAMETERS;

EID: 84880124130     PISSN: 14770520     EISSN: None     Source Type: Journal    
DOI: 10.1039/c3ob40843d     Document Type: Article
Times cited : (90)

References (117)
  • 48
    • 64049093768 scopus 로고    scopus 로고
    • 13C NMR calculations since the chemical shifts are spread over a wide range, they are relatively insensitive to solvent changes and display high influence on steric and electronic factors in the structure. In addition, the low probability of signal overlapping considerably simplifies the entire procedure
    • G. Saielli A. Bagno Org. Lett. 2009 11 1409 1412
    • (2009) Org. Lett. , vol.11 , pp. 1409-1412
    • Saielli, G.1    Bagno, A.2
  • 64
    • 11244326290 scopus 로고    scopus 로고
    • 3 were used regardless of the solvent employed to obtain the experimental data, since the chemical shifts of these reference standards in all common deuterated solvents are nearly the same
    • C. Adamo V. Barone J. Chem. Phys. 1998 108 664 675
    • (1998) J. Chem. Phys. , vol.108 , pp. 664-675
    • Adamo, C.1    Barone, V.2
  • 65
    • 0003994186 scopus 로고    scopus 로고
    • Matlab, Natick, MA, USA, Full references of the original papers are provided in the ESI. Similar observations were made when comparing the statistical parameters derived from TMS Similar results can be found with AM1 and HF/3-21G geometries, using both TMS and MSTD as reference standards
    • MATLAB, MathWorks, Natick, MA, USA, 2007
    • (2007) MathWorks


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.