Conformational polymorphism in a Schiff-base macrocyclic organic ligand: An experimental and theoretical study

Acta Crystallographica Section B: Structural Science

Volumn 66, Issue 5, 2010, Pages 527-543

  Lo Presti, Leonardo ^a   Soave, Raffaella ^b   Longhi, Mariangela ^a   Ortoleva, Emanuele ^a  

^a UNIVERSITY OF MILAN   (Italy)

^b CNR   (Italy)

Author keywords

conformational polymorphism; crystal packing; interaction energy; macrocycle Schiff base ligand; periodic and gas phase DFT calculations; reaction path; solvent effects

Indexed keywords

CONFORMATIONAL POLYMORPHISMS; CRYSTAL PACKINGS; INTERACTION ENERGIES; MACROCYCLES; PERIODIC AND GAS-PHASE DFT CALCULATIONS; REACTION PATHS; SOLVENT EFFECTS;

ACTIVATION ENERGY; CONFORMATIONS; DENSITY FUNCTIONAL THEORY; ENERGY MANAGEMENT; GASES; LIGANDS; MOLECULAR ORIENTATION; POLYMORPHISM; SOLVENTS; X RAY DIFFRACTION;

DENSITY OF GASES;

EID: 77956933035     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768110029514     Document Type: Article

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