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Volumn 125, Issue 7, 2003, Pages 1888-1896

Conformational effects on optical rotation. 3-Substituted 1-butenes

Author keywords

[No Author keywords available]

Indexed keywords

OPTICAL ROTATION;

EID: 0037442980     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0211914     Document Type: Article
Times cited : (113)

References (45)
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    • note
    • CCSD gradients are not implemented in the programs available to us, and therefore, the geometry optimization was carried out using CCD. This is similar to the use of MP2/6-31G* geometries along with QCISD energy calculations in the G2 model chemistry.
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    • note
    • A reviewer suggested that the discrepancy between experiment and theory might not exist in HF predictions. This seemed unlikely in view of the published work on calculations of optical rotation (cf. ref 7), but calculations were carried out at the HF/6-311++G** level, giving specific rotations (589 nm) of 263.4°, -178.7°, and -77.5° at torsional angles of 0°, 120°, and 240°, respectively. These may be compared with the corresponding B3LYP/ 6-311++G** predictions of 316.4°, -188.1°, and -116.0°. The values at a 120° torsional angle, where the experimental value is best determined, are essentially the same.
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    • note
    • In our previous paper (ref 10), the signs of the calculated rotations of β-pinene were inadvertently reversed.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.