Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes

Journal of Molecular Modeling

Volumn 15, Issue 9, 2009, Pages 1067-1078

  Saal, Amar ^a,c   Daul, Claude August ^a   Jarrosson, Thibaut ^b   Ouamerali, Ourida ^c  

^a UNIVERSITY OF FRIBOURG   (Switzerland)

^b INSTITUT CHARLES GERHARDT   (France)

^c University of Algiers   (Algeria)

Author keywords

B3LYP; Molecular cages; Spherophanes; Strain energy; Supramolecules; Thermo chemistry

Indexed keywords

NANOCAGE; SPHEROPHANE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ELECTRON; GEOMETRY; HEAT; INFRARED SPECTROMETRY; IONIZATION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; STRUCTURE ANALYSIS; SUPRAMOLECULAR CHEMISTRY; THEORETICAL STUDY; THERMOCHEMISTRY; VIBRATION;

ELECTRONS; METHANE; MOLECULAR STRUCTURE; OXYGEN; SULFUR; TEMPERATURE; THERMODYNAMICS;

EID: 67849097346     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0456-7     Document Type: Article

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