메뉴 건너뛰기




Volumn 110, Issue 17, 2006, Pages 5942-5947

Quantification of intramolecular nonbonding interactions in organochalcogens

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); CARRIER CONCENTRATION; CHEMICAL ANALYSIS; CHEMICAL BONDS; CHEMICAL REACTIONS; SELENIUM COMPOUNDS;

EID: 33744489625     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp060218t     Document Type: Article
Times cited : (47)

References (88)
  • 42
    • 0004133516 scopus 로고    scopus 로고
    • Gaussian, Inc.: Pittsburgh, PA
    • (a) Frisch et al. Gaussian 98, revision A.11; Gaussian, Inc.: Pittsburgh, PA, 1998.
    • (1998) Gaussian 98, Revision A.11
    • Frisch1
  • 43
    • 15744375697 scopus 로고    scopus 로고
    • Gaussian, Inc.: Wallingford, CT, [see Supporting Information for complete citation]
    • (b) Frisch et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004 [see Supporting Information for complete citation].
    • (2004) Gaussian 03, Revision C.02
    • Frisch1
  • 51
    • 33744490765 scopus 로고    scopus 로고
    • note
    • (c) The KMLYP functional was invoked using the following Gaussian internal option, as a route section command: #iop(5/45 = 10000557) iop(5/46 = 00000443) iop(5/47 = 04481000).
  • 73
    • 33744495220 scopus 로고    scopus 로고
    • note
    • The standard deviations for the interaction energies with respect to the benchmark CCSD(T) values calculated using the homodesmic reaction are found to be slightly better than those obtained using the ortho-para method; see Table S2 in the Supporting Information.
  • 74
    • 33744494178 scopus 로고    scopus 로고
    • note
    • See Table S3 in the Supporting Information for further details on the NPA charges and electron densities at the bond critical points.
  • 75
    • 33744480665 scopus 로고    scopus 로고
    • note
    • Geometrical details of PhSe-Y are tabulated in Table S4 in the Supporting Information.
  • 76
    • 33744496673 scopus 로고    scopus 로고
    • note
    • Geometrical details at the MP2/6-31G* level are provided in Table S5 in the Supporting Information.
  • 77
    • 33744465140 scopus 로고    scopus 로고
    • note
    • See Table S6 in the Supporting Information for second-order perturbative stabilization energy values obtained at the NBO/MP2/cc-pVDZ//MP2/6-31G* level.
  • 78
    • 33744483259 scopus 로고    scopus 로고
    • note
    • See Table S7 and Figures S3 and S4 in the Supporting Information.
  • 88
    • 33744459870 scopus 로고    scopus 로고
    • note
    • bcp for systems 5-8.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.