Theoretical study of solvent effect on π-EDA complexation I. SCF and DFT calculations within polarized continuum model on TCNE-benzene complex

Collection of Czechoslovak Chemical Communications

Volumn 68, Issue 12, 2003, Pages 2355-2376

  Kysel', Ondrej ^a   Juhász, György ^a   Mach, Pavel ^b  

^a Constantine the Philosopher Univ ^*  (Slovakia)

^b Physics and Informatics   (Slovakia)

Author keywords

Ab initio calculations; Charge transfer complexes; DFT; EDA complexes; Polarized continuum model (PCM); Solvent effects; Weak molecular interactions

Indexed keywords

BENZENE DERIVATIVE; CHLOROFORM; DICHLOROMETHANE; SOLVENT; TETRACYANOETHYLENE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPLEX FORMATION; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRICITY; ENERGY; ENTHALPY; ENTROPY; GAS ANALYSIS; GEOMETRY; POLARIZATION; SOLVATION; STRUCTURE ANALYSIS; THEORETICAL STUDY;

EID: 84961978610     PISSN: 00100765     EISSN: None     Source Type: Journal    
DOI: 10.1135/cccc20032355     Document Type: Article

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