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Volumn , Issue 12, 2002, Pages 3242-3252

Synthesis, structural characterization and reactivity of the (ferriomethyl)silanols C5R5(OC)2Fe-CH2-SiMe(R′)OH (R = H, Me; R′ = Me, Ph)

Author keywords

Density functional calculations; Iron; Oxygenation (Metalloalkyl)silanols; Silicon

Indexed keywords

DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; IRON; IRON COMPOUNDS; OXYGENATION; SILANES;

EID: 0036899710     PISSN: 14341948     EISSN: None     Source Type: Journal    
DOI: 10.1002/1099-0682(200212)2002:12<3242::AID-EJIC3242>3.0.CO;2-Q     Document Type: Article
Times cited : (19)

References (87)
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    • note
    • The difference electron density determination [after refinement taking H into account, which was also localized by difference electron density determination and refined using a riding model] shows two difference peaks in a reasonable O-H distance, also with reasonable intermolecular H-O distances forming hydrogen bonds (to Si-OH in two different molecules). There is a significant gap between those two peaks and the remaining peaks in the difference density map. Using HFIX 87, HFIX 147 and HTAB in the SHELXL-97 refinement two possible H(O) positions, very close to the low localized density peaks, are indicated. This all suggests a disorder (50:50) of the Si-OH group with "flipping" hydrogen bond pattern. In addition, data are collected at 123 K and the quality is "not so bad", which even improves the possibility of localization of disordered H atoms
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.