Density functional theory studies of the [2]rotaxane component of the Stoddart-Heath molecular switch

Journal of the American Chemical Society

Volumn 126, Issue 39, 2004, Pages 12636-12645

  Jang, Yun Hee ^a   Hwang, Sungu ^a   Kim, Yong Hoon ^a   Jang, Seung Soon ^a   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; ELECTRON ENERGY LEVELS; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MONOLAYERS;

1,5-DIOXYNAPHTHALENE; DENSITY FUNCTIONAL THEORY; ELECTROSTATIC POTENTIAL; PROGRAMMABLE MOLECULAR SWITCHES;

PARAFFINS;

1,5 DIOXYNAPHTHALENE; BENZENE DERIVATIVE; CYCLOBIS(PARAQUAT 4 PHENYLENE); NAPHTHALENE DERIVATIVE; PARAQUAT; ROTAXANE; TETRATHIAFULVALENE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL ENGINEERING; COMPLEX FORMATION; CONDUCTOR; CONFORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; ENERGY; ENERGY GAP; HIGH ENERGY UNOCCUPIED MOLECULAR ORBITAL; HOMO LUMO GAP; LOW ENERGY UNOCCUPIED MOLECULAR ORBITAL; MOLECULAR DYNAMICS; PREDICTION; QUANTUM CHEMISTRY; STODDART HEATH MOLECULAR SWITCH;

EID: 4644220651     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0385437     Document Type: Article

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