Structural and energetic preferences of π, σ, and bidentate cation binding (Li+,Na+, and Mg2+) to aromatic Amines (Ph-(CH2)n-NH2, n = 2-5): A theoretical study

Journal of Physical Chemistry A

Volumn 113, Issue 18, 2009, Pages 5446-5454

  Rao, J Srinivasa ^a   Sastry, G Narahari ^a  

^a INDIAN INSTITUTE OF CHEMICAL TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AMINE GROUPS; AROMATIC AMINES; BASIS SET SUPERPOSITION ERRORS; BINDING AFFINITIES; BINDING STRENGTH; CATION BINDING; GEOMETRY OPTIMIZATION; MODEL SYSTEM; MONODENTATE; MP2/6-31G; REORGANIZATION ENERGIES; SPACER CHAINS; THEORETICAL STUDY;

AMINATION; AMINES; AROMATIC COMPOUNDS; AROMATIZATION; COMPLEXATION; METAL IONS; TRACE ANALYSIS;

BINDING ENERGY;

AMINE; CARBON; LITHIUM; MAGNESIUM; ORGANOMETALLIC COMPOUND; PROTON; SODIUM;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ENZYME SPECIFICITY; QUANTUM THEORY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

AMINES; CARBON; LITHIUM; MAGNESIUM; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANOMETALLIC COMPOUNDS; PROTONS; QUANTUM THEORY; SODIUM; STRUCTURE-ACTIVITY RELATIONSHIP; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 65649108434     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811124g     Document Type: Article

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