Dipole moments and electron distribution of conjugated molecules; para derivatives of benzene

Journal of Molecular Structure: THEOCHEM

Volumn 803, Issue 1-3, 2007, Pages 9-16

  Böhm, Stanislav ^a   Exner, Otto ^b  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

Density functional theory; Dipole moment; Isodesmic reaction; Resonance; Substituent effects

Indexed keywords

EID: 33846596787     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.09.008     Document Type: Article

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37. 18-1-COOH -666.1195681 a.u., of its anion -605.5622402 a.u., calculated at the level B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p).