Computational investigation of a new ion-pair receptor for calix[4]pyrrole

Journal of Molecular Modeling

Volumn 18, Issue 6, 2012, Pages 2291-2299

  Xia, Yong ^a   Wang, Xueye ^a   Zhang, Yu ^a   Luo, Benhua ^a   Liu, Yi ^a  

^a XIANGTAN UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Ion pair receptor; Meso octamethylcalix 4 pyrrole (OMCP); Natural bond orbital (NBO)

Indexed keywords

CESIUM BROMIDE; CESIUM CHLORIDE; CESIUM FLUORIDE; HALIDE; METAL ION; OCTAMETHYLCALIX[4]PYRROLE; PYRROLE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; ENTHALPY; GEOMETRY; HYDROGEN BOND; MOLECULAR INTERACTION; PRIORITY JOURNAL; STATIC ELECTRICITY; THEORETICAL STUDY;

ALGORITHMS; BROMIDES; CALIXARENES; CESIUM; CHLORIDES; COMPUTER SIMULATION; COORDINATION COMPLEXES; FLUORIDES; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PORPHYRINS; QUANTUM THEORY; THERMODYNAMICS;

EID: 84864663484     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1243-9     Document Type: Article

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