Studing of the electron density distribution of n-nonane with fluoro-, sulfur- and oxygen- containing substituents
The equilibrium geometry of n-nonane containing the fluorine, sulfur and oxygen functional groups (С9Н19-Х, where Х = SVI(О)(О)Н, F, SIIH, SVI(O)CH, O-SII-OH, C=SIV-OH, C(SII)OH, CH=SIV=O, C(O)SIIH and СH=SIVH2) was determined by DFT method B3LYP with a basis set 6-311++G(3df, 3pd) 6d 10f. The charges, energy and volumes of all groups were calculated with the aid of “quantum theory of atoms in molecules” (QTAIM). Comparison of the received data and for С9Н19-C≡SVIH=O, С9Н19-CH=SIV=O, С9Н19-SIV(О)ОН, С9Н19-ОН С9Н19-C(O)H and С9Н19-C(O)ОH was carried out. Non-valence intramolecular interactions were discussed. The qualitative scale of the group electronegativities was compiled.