Prevalence of the alkyl/phenyl-folded conformation in benzylic compounds C6H5CH2-X-R (X = O, CH2, CO, S, SO, SO2): Significance of the CH/π interaction as evidenced by high-level ab initio MO calculations

Chemistry - A European Journal

Volumn 9, Issue 3, 2003, Pages 756-762

  Takahashi, Osamu ^a   Kohno, Yuji ^a   Saito, Ko ^a   Nishio, Motohiro ^b  

^a HIROSHIMA UNIVERSITY   (Japan)

^b CHPI Institute   (Japan)

Author keywords

Ab initio calculations; Conformational analysis; Hydrogen bonds; Noncovalent interactions; Pi interactions

Indexed keywords

ALKYLATION; CONFORMATIONS; MOLECULAR SPECTROSCOPY;

CONFORMATIONAL ENERGIES;

BENZENE;

ALKYL GROUP; BENZYL DERIVATIVE; CARBON MONOXIDE; DISULFIDE; KETONE; METHYL GROUP; OXYGEN; PHENYL GROUP; SULFIDE; SULFONE; SULFUR;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; CONFORMATIONAL TRANSITION; CRYSTALLOGRAPHY; ENERGY; GEOMETRY; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR STABILITY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SPECTROSCOPY; STRUCTURE ANALYSIS;

EID: 0037415850     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200390084     Document Type: Article

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