Theoretical study on the mechanism and diastereoselectivity of NaBH 4 Reduction

Journal of Physical Chemistry A

Volumn 113, Issue 11, 2009, Pages 2578-2583

  Suzuki, Yasumitsu ^a   Kaneno, Daisuke ^a   Tomoda, Shuji ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CARBONYL OXYGENS; CONSTRAINED MOLECULAR DYNAMICS; CONTACT ION PAIRS; CYCLOHEXANONES; DIASTEREO SELECTIVITIES; EXPERIMENTAL DATUM; LIQUID METHANOLS; REACTION MECHANISMS; SODIUM BOROHYDRIDE; SODIUM CATIONS; THEORETICAL STUDIES; THERMODYNAMIC INTEGRATIONS; TRANSITION STATE; TRANSITION-STATE STRUCTURES;

KETONES; METHANOL; MOLECULAR DYNAMICS; OXYGEN; REACTION KINETICS;

DYNAMICS;

BORANE DERIVATIVE; KETONE; REDUCING AGENT; SODIUM BOROHYDRIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; THERMODYNAMICS;

BOROHYDRIDES; COMPUTER SIMULATION; KETONES; MODELS, CHEMICAL; REDUCING AGENTS; THERMODYNAMICS;

EID: 64349086607     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809966u     Document Type: Article

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58. -1. These results are almost the same as the result of the case in which the effect of higher solvation shells is not considered, showing it should not affect our result significantly.