Encapsulation of alkyl and aryl derivatives of quaternary ammonium cations within cucurbit[n]uril (n=6,7) and their inverted diastereomers: Density functional investigations

Journal of Molecular Modeling

Volumn 20, Issue 3, 2014, Pages

  Raja, Ishita A ^a   Gobre, Vivekanand V ^b   Pinjari, Rahul V ^c   Gejji, Shridhar P ^a  

^a UNIVERSITY OF PUNE   (India)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^c SWAMI RAMANAND TEERTH MARATHWADA UNIVERSITY   (India)

Author keywords

Electron density topography; Inclusion complex; Inverted cucurbit n urils; NMR chemical shifts; Vibration frequency

Indexed keywords

ALKYL GROUP; CUCURBITACIN; CUCURBIT[N]URIL; POLYCYCLIC AROMATIC HYDROCARBON DERIVATIVE; QUATERNARY AMMONIUM DERIVATIVE; UNCLASSIFIED DRUG; ALKANE; AROMATIC HYDROCARBON; CATION;

ARTICLE; COMPLEX FORMATION; DIASTEREOISOMER; DRUG STRUCTURE; DRUG SYNTHESIS; ENCAPSULATION; HYDROGEN BOND; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE; CHEMICAL STRUCTURE; CHEMISTRY; KINETICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STEREOISOMERISM; THERMODYNAMICS;

ALKANES; CATIONS; HYDROCARBONS, AROMATIC; KINETICS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUATERNARY AMMONIUM COMPOUNDS; STEREOISOMERISM; THERMODYNAMICS;

EID: 84962396703     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2138-3     Document Type: Article

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