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005			20250223032917.0
008			220207s2021 ua dh f m 000 0 eng d
040			_aEG-GiCUC _beng _cEG-GiCUC
041	0		_aeng
049			_aDeposite
097			_aM.Sc
099			_aCai01.12.11.M.Sc.2021.Os.I
100	0		_aOssama Abdeen Mahmoud Ahmed
245	1	0	_aInteractions of v-hole containing molecules with some arenes : _bA quantum chemical study / _cOssama Abdeen Mahmoud Ahmed ; Supervised Sabry Eltaher Ahmed , Hussein Mohamed Moustafa , Mahmoud A. A. Ibrahim
246	1	5	_aتفاعلات جزيئات محتوية على فجوة سيجما مع بعض الآرينات : _bدراسة كيميائية كمية
260			_aCairo : _bOssama Abdeen Mahmoud Ahmed , _c2021
300			_a122 P. : _bcharts ; _c25cm
502			_aThesis (M.Sc.) - Cairo University - Faculty of Science - Department of Physical Chemistry
520			_aThe present thesis addresses the interactions of v-holecontaining molecules with electron-rich and electron-deficient aromatic s-systems, namely, benzene (BZN), 1,3,5-trifluorobenzene (TFB) and hexafluorobenzene (HFB). The interactions of X₃-C-H, F₃-C-X and F-T-F3(where X= F, Cl, Br and I, and T = C, Si, Ge, and Sn) with BZN, TFB and HFB were investigated. In these interactions, X₃-C-H, F₃-C-X and F-T-F₃ played the role of hydrogen, halogen and tetrel bond donors, respectively, while the electron-rich BZN and the electron-deficient TFB and HFB were the hydrogen, halogen and tetrel bond acceptors. The monomers were optimized at MP2/aug-cc-pVDZ level of ab initiotheory and the molecular electrostatic potential maps were generated at the same level of theory. The binding energies were computed at the same level of theory via potential energy surface (PES) scan. Unexpectedly, the binding energies of the X₃-C-H{u22EF}s-system complexes were larger (i.e., more negative) as the Vs,max values on the hydrogen atoms were smaller. Noncovalent interaction index (NCI-index) could interpret this binding energy pattern as it revealed the interactions of the X₃ atoms with the s-system. Thus the interaction was strongeras the X atom was more polarizable. The quantum theory of atoms in molecules (QTAIM) failed to identify the mentioned bonding between the X₃ atoms and the confronting carbon atoms in the s-system. The binding energies for the F₃-C-X{u22EF}s-system and F-T-F₃{u₂₂EF}s-system complexes correlated with the v-hole magnitudes of the X and T atoms, respectively.
530			_aIssued also as CD
650		0	_aArenes
653		4	_aHydrogen
653		4	_aNoncovalent interactions
653		4	_av-hole-and lonepair{u22EF}s Interactions
700	0		_aHussein Mohamed Moustafa , _eSupervisor
700	0		_aMahmoud A. A. Ibrahim , _eSupervisor
700	0		_aSabry Eltaher Ahmed , _eSupervisor
856			_uhttp://172.23.153.220/th.pdf
905			_aNazla _eRevisor
905			_aShimaa _eCataloger
942			_2ddc _cTH
999			_c84135 _d84135