ABSTRACT
V. A. BABKIN, G. E. ZAIKOV, D. S. ANDREEV, YU. KALASHNIKOVA, YU. S. ARTEMOVA, and D. V. SIVOVOLOV
12.1 Quantum-Chemical Calculation of Molecule 1,4-(1,1’-3,3’- Diindenyl)Butane by Method Ab Initio ....................................... 258
12.2. Quantum-Chemical Calculation of Molecule 4-Methoxyindene by Method Ab Initio ..................................................................... 261
12.3 Quantum-Chemical Calculation of Molecule 6-Methoxyindene by Method Ab Initio ..................................................................... 263
12.4 Quantum-Chemical Calculation of Molecule 1-Methylbicyclo[4,1,0]Heptane by Method Ab Initio. ...................................... 266
12.5 Quantum-Chemical Calculation of Molecule 1-Methylbicyclo[10,1,0]Tridecane by Method Ab Initio .................................. 269
12.6 Quantum-Chemical Calculation of Molecule 2,11-Spirotetradecane by Method Ab Initio ................................. 272
12.7 Quantum-Chemical Calculation of Molecule 6,6-Dimethylfulvene by Method Mndo ....................................... 275
12.8 Quantum-Chemical Calculation of Molecule Cyclohexadiene-1,3 by Method Mndo ........................................ 277
12.9 Quantum-Chemical Calculation of Molecule Allylmethylcyclopentadiene by Method Mndo ........................... 279
12.10 Quantum-Chemical Calculation of Molecule 1,2-Dimethylencyclohexane by Method Mndo ......................... 282
Keywords .............................................................................................. 285 References ............................................................................................. 285
12.1 QUANTUM-CHEMICAL CALCULATION OF MOLECULE 1,4-(1,1’-3,3’-DIINDENYL)BUTANE BY METHOD AB INITIO
12.1.1 INTRODUCTION
In this section, for the first time quantum chemical calculation of a molecule of 1,4-(1,1’-diindenyl)butane is executed by method AB INITIO with optimization of geometry on all parameters. The optimized geometrical and electronic structure of this compound is received. Acid power of 1,4-(1,1’-diindenyl)butane is theoretically appreciated. It is established, than it to relate to a class of very weak H-acids (pKa = +32, where pKauniversal index of acidity).
