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Volumn 114, Issue 43, 2010, Pages 11738-11745

Reactivity of 2,6-lutidine/BR3 and pyridine/BR3 Lewis pairs (R = F, Me, C6F5): A density functional study

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; BOND DISTANCE; CLEAVAGE REACTION; DIHYDROGEN; LEWIS ACID AND BASE; LOCAL REACTIVITY DESCRIPTORS; POTENTIAL ENERGY CURVES; QUANTUM CHEMICAL CALCULATIONS;

EID: 78049504690     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp105000x     Document Type: Article
Times cited : (20)

References (58)
  • 33
    • 78049520745 scopus 로고    scopus 로고
    • For the M05-2X functional, see
    • For the M05-2X functional, see
  • 36
    • 78049498995 scopus 로고    scopus 로고
    • In order to locate the TS, we first carried out IRC calculations from the TS in both the forward and the reverse directions and then performed subsequent geometry optimizations to locate the two minima
    • In order to locate the TS, we first carried out IRC calculations from the TS in both the forward and the reverse directions and then performed subsequent geometry optimizations to locate the two minima.
  • 39
    • 78049526026 scopus 로고    scopus 로고
    • For the descriptors of chemical reactivity, see
    • For the descriptors of chemical reactivity, see
  • 50
    • 78049488454 scopus 로고    scopus 로고
    • Natural population analysis is also used to calculate f k + and f k -, see Supporting Information
    • Natural population analysis is also used to calculate f k + and f k -, see Supporting Information.
  • 52
    • 4243272445 scopus 로고    scopus 로고
    • University of Applied Sciences: Bielefeld, Germany
    • Biegler-König, F. AIM2000; University of Applied Sciences: Bielefeld, Germany, 2001.
    • (2001) AIM2000
    • Biegler-König, F.1
  • 53
    • 78049491288 scopus 로고    scopus 로고
    • 3 pair. An optimization of the structure of the adduct obtained from experiment at the HF/3-21G level gave a structure with R = 3.5 Å, and using the ONIOM(MPW1K) approach and a starting structure with R = 1.6 Å gave a more reasonable structure with a N-B distance of 1.653 Å. The "weakly interacting" complex optimized to the structure with N-B distances of 3.4 (HF/3-21G) and >5.6 Å (ONIOM), respectively. For details, see
    • 3 pair. An optimization of the structure of the adduct obtained from experiment at the HF/3-21G level gave a structure with R = 3.5 Å, and using the ONIOM(MPW1K) approach and a starting structure with R = 1.6 Å gave a more reasonable structure with a N-B distance of 1.653 Å. The "weakly interacting" complex optimized to the structure with N-B distances of 3.4 (HF/3-21G) and >5.6 Å (ONIOM), respectively. For details, see


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.