Role of the substituent effect over the squarate oxocarbonic ring: Spectroscopy, crystal structure, and density functional theory calculations of 1,2-dianilinosquairane

Journal of Physical Chemistry A

Volumn 114, Issue 37, 2010, Pages 10097-10109

  Silva, Carlos E ^a   Dos Santos, Hélio F ^a   Speziali, Nivaldo L ^b   Diniz, Renata ^a   De Oliveira, Luiz Fernando C ^a  

^a FEDERAL UNIVERSITY OF JUIZ DE FORA   (Brazil)

^b FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION BAND; ACCEPTOR MOLECULES; C-C BONDS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DIMER MODEL; DOUBLE BONDS; ELECTRONIC DELOCALIZATION; ELECTRONIC SPECTRUM; EXPERIMENTAL DATA; FOUR-MEMBERED RINGS; HYDROXYL GROUPS; INTERMOLECULAR INTERACTIONS; ISOLATED MOLECULES; OPTIMIZED STRUCTURES; PHENYL RINGS; PLANAR MOLECULAR STRUCTURES; RED-SHIFTED; SINGLE BOND; SPACE GROUPS; SPECTROSCOPIC PROBES; SQUARAINES; SQUARIC ACIDS; STACKING INTERACTION; SUBSTITUENT EFFECT; SUPRAMOLECULAR STRUCTURE; UNIT CELLS; VIBRATIONAL MODES;

ABSORPTION; ABSORPTION SPECTROSCOPY; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; MOLECULES; SUPRAMOLECULAR CHEMISTRY;

CRYSTAL STRUCTURE;

1,2 DIANILINOSQUAIRANE; 1,2-DIANILINOSQUAIRANE; ANILINE; ANILINE DERIVATIVE; CYCLOBUTANE DERIVATIVE; SQUARIC ACID;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; MACROMOLECULE; MOLECULAR DYNAMICS; RAMAN SPECTROMETRY; ULTRAVIOLET SPECTROPHOTOMETRY; X RAY CRYSTALLOGRAPHY;

ANILINE COMPOUNDS; CRYSTALLOGRAPHY, X-RAY; CYCLOBUTANES; HYDROGEN BONDING; MACROMOLECULAR SUBSTANCES; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTRUM ANALYSIS, RAMAN;

EID: 77956715806     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp105346h     Document Type: Article

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