Theoretical Study on Intermolecular Interactions in Complexes of Cyclodextrins with Bile Acids: DFT and Ab Initio Fragment Molecular Orbital Calculations

2014 ◽  
Vol 87 (2) ◽  
pp. 258-266 ◽  
Author(s):  
Lan Yao ◽  
Yukie Mori ◽  
Keiko Takano
Keyword(s):  
Ab Initio ◽  
Bile Acids ◽  
Molecular Orbital ◽  
Intermolecular Interactions ◽  
Theoretical Study ◽  
Molecular Orbital Calculations ◽  
Fragment Molecular Orbital

A theoretical study of adduct formation between methanolate and Propan-2-one

1981 ◽  
Vol 34 (6) ◽  
pp. 1189 ◽  
Author(s):  
JC Sheldon
Keyword(s):  
Hydrogen Bond ◽  
Oxygen Atom ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Theoretical Study ◽  
Adduct Formation ◽  
Molecular Orbital Calculations ◽  
Carbonyl Carbon ◽  
Methyl Group ◽  
Methoxide Anion

Ab initio molecular orbital calculations at the STO-3G level of approximation predict that the methoxide anion bonds through its oxygen atom to form complexes with acetone in at least three different ways: (i) A tetrahedral adduct at the carbonyl carbon (ΔE -262 kJ mol-1). (ii) A hydrogen-bond complex with a single hydrogen of one methyl group (- 100 kJ mol-1). (iii) A symmetrical bidentate hydrogen-bond complex with a hydrogen from each acetone methyl group (- 143 kJ mol-1).

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