Structure of the calix[4]arene-(H2O) Cluster: The world's smallest cup of water

Journal of Physical Chemistry A

Volumn 114, Issue 9, 2010, Pages 2967-2972

  Hontama, Naoya ^a   Inokuchi, Yoshiya ^a   Ebata, Takayuki ^a   Dedonder Lardeux, Claude ^b   Jouvet, Christophe ^b   Xantheas, Sotiris S ^c  

^a HIROSHIMA UNIVERSITY   (Japan)

^b UNIVERSITÉ PARIS SACLAY   (France)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

B3LYP DENSITY FUNCTIONAL; BASIS SETS; CALIX[4]ARENES; COOPERATIVE EFFECTS; DIPOLE DIPOLE INTERACTIONS; DISSOCIATION ENERGIES; DOUBLE RESONANCE; DOUBLE-RESONANCE SPECTROSCOPY; ELECTRONIC STRUCTURE CALCULATIONS; GLOBAL MINIMA; H-BONDING; IR SPECTRUM; MP2 LEVELS; O-H STRETCHING BANDS; QUANTUM CHEMICAL CALCULATIONS; STABLE STRUCTURES; SUPERSONIC BEAMS; TWO PHOTON IONIZATION;

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDROGEN; IONIZATION OF LIQUIDS; PARTICLE DETECTORS; PHOTOIONIZATION; QUANTUM CHEMISTRY; RESONANCE;

ISOMERS;

CALIX(4)ARENE; CALIXARENE; PHENOL DERIVATIVE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; ISOMERISM;

CALIXARENES; COMPUTER SIMULATION; HYDROGEN BONDING; ISOMERISM; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PHENOLS; WATER;

EID: 77749309269     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp902967q     Document Type: Article

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