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Volumn 237, Issue 1, 2006, Pages 131-142

One-to-one reactant-modifier interactions in enantio- and diastereoselective hydrogenation of chiral α-hydroxyketones on Pt(111)

Author keywords

Hydroxyketone; DFT; Enantioselective hydrogenation; Force fields; Molecular mechanics

Indexed keywords

COMPLEXATION; HYDROGEN BONDS; HYDROGENATION; ISOMERS; NITROGEN; PROBABILITY DENSITY FUNCTION;

EID: 28844463872     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2005.10.011     Document Type: Article
Times cited : (24)

References (61)
  • 33
    • 28844465881 scopus 로고    scopus 로고
    • note
    • According to Turbomole Version 5 Users's Manual (26th November 2004) the quality of the TZVP basis set is slightly better than 6-311G**/
  • 49
    • 28844484772 scopus 로고    scopus 로고
    • note
    • While optimizing the geometries of few test complexes, the results were the closest to the DFT optimized ones when using charges obtained by Qeq. The charge fractions of the modifier and substrate were corresponding to those obtained by Mulliken charges. Another methods were tried as well. For instance, for the substrates and the protonated modifier point charge models were derived from the charges obtained by fitting their electrostatic potential (ESP). ESP fit was obtained by Gaussian98 program with the B3LYP functional and TZVP basis set by Godbout (N. Godbout, D.R. Salahub, J. Andzelm, E. Wimmer, Can. J. Chem. 70 (1992) 560.) from the minimum energy geometries on the potential energy surface. Although the charges were very close to those obtained by Qeq, the optimized geometries by force field using a point-charge model derived based on the ESP fit did not always correspond to DFT optimized structures.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.