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Volumn 43, Issue 18, 2014, Pages 6643-6649

A rhomboid-shaped organic host molecule with small binding space. Unsymmetrical and symmetrical inclusion of halonium ions

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; MOLECULES;

EID: 84898051999     PISSN: 14779226     EISSN: 14779234     Source Type: Journal    
DOI: 10.1039/c3dt53629g     Document Type: Article
Times cited : (6)

References (60)
  • 8
    • 0004146786 scopus 로고
    • in, The Royal Society of Chemistry, Cambridge
    • C. D. Gutsche, in Calixarenes, The Royal Society of Chemistry, Cambridge, 1989
    • (1989) Calixarenes
    • Gutsche, C.D.1
  • 51
    • 84921536089 scopus 로고    scopus 로고
    • Similar calculations were conducted by LPNO-CEPA/1, DFT(B3LYP, PBE38) and MP2. The result from PBE38 is similar to those from LPNO-CEPA/1 and LPNO-CCSD which are known as accurate theories of electron correlation. The results indicate that the result from PBE38 possesses higher reliability. B3LYP, employed in previous investigation for halonium-nitrogen coordination (ref. 19), estimate also double-well potential curve with the smaller energy barrier in which the local minima for N-Cl distances is shorter than those from LPNO-CEPA/1, LPNO-CCSD and PBE38. The result from MP2 calculation is different from those of the above methods, which has one local minimum
    • G. J. Antony S. Ehrlich H. Krieg J. Chem. Phys. 2010 132 154104
    • (2010) J. Chem. Phys. , vol.132 , pp. 154104
    • Antony, G.J.1    Ehrlich, S.2    Krieg, H.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.