## Abstract When the __Hammett‐Taft__ equation log (__k/k__~o~)=ρ^q^ · σ is applied to the solvolysis of the 3‐substituted propyl bromides **6a‐6i** in ethanol/water 4:1 __(v/v)__ log __k__ correlates linearly with σ except in cases where R exerts an anchimeric effect. The reaction constant ρ^q^ fo
✦ LIBER ✦
Substituent Effects of the Alkyl Groups: Polarity vs. Polarizability
✍ Scribed by Otto Exner; Stanislav Böhm
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 123 KB
- Volume
- 2007
- Category
- Article
- ISSN
- 1434-193X
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⚖ 84 KB
## Abstract A method to compute distributed dipole–quadrupole polarizabilities is suggested. The method is based on numerical differentiation of distributed quadrupole moments, using finite field perturbation calculations. It is tested using two different multicenter multipole expansions, and compa
Inclusion of the quadrupole moment when
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📂
Article
📅
2008
🏛
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Table 1. Absolute Mean Error of Calculation for the Molecules Using Different Methods for Various Basis Sets. [kJ/mol] Method MB VDZ VDZP VTZP