Interactions of v-hole containing molecules with some arenes : (Record no. 84135)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 03038cam a2200361 a 4500 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | EG-GiCUC |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250223032917.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 220207s2021 ua dh f m 000 0 eng d |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | EG-GiCUC |
| Language of cataloging | eng |
| Transcribing agency | EG-GiCUC |
| 041 0# - LANGUAGE CODE | |
| Language code of text/sound track or separate title | eng |
| 049 ## - LOCAL HOLDINGS (OCLC) | |
| Holding library | Deposite |
| 097 ## - Thesis Degree | |
| Thesis Level | M.Sc |
| 099 ## - LOCAL FREE-TEXT CALL NUMBER (OCLC) | |
| Classification number | Cai01.12.11.M.Sc.2021.Os.I |
| 100 0# - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Ossama Abdeen Mahmoud Ahmed |
| 245 10 - TITLE STATEMENT | |
| Title | Interactions of v-hole containing molecules with some arenes : |
| Remainder of title | A quantum chemical study / |
| Statement of responsibility, etc. | Ossama Abdeen Mahmoud Ahmed ; Supervised Sabry Eltaher Ahmed , Hussein Mohamed Moustafa , Mahmoud A. A. Ibrahim |
| 246 15 - VARYING FORM OF TITLE | |
| Title proper/short title | تفاعلات جزيئات محتوية على فجوة سيجما مع بعض الآرينات : |
| Remainder of title | دراسة كيميائية كمية |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. | |
| Place of publication, distribution, etc. | Cairo : |
| Name of publisher, distributor, etc. | Ossama Abdeen Mahmoud Ahmed , |
| Date of publication, distribution, etc. | 2021 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | 122 P. : |
| Other physical details | charts ; |
| Dimensions | 25cm |
| 502 ## - DISSERTATION NOTE | |
| Dissertation note | Thesis (M.Sc.) - Cairo University - Faculty of Science - Department of Physical Chemistry |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | The 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 ## - ADDITIONAL PHYSICAL FORM AVAILABLE NOTE | |
| Additional physical form available note | Issued also as CD |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Arenes |
| 653 #4 - INDEX TERM--UNCONTROLLED | |
| Uncontrolled term | Hydrogen |
| 653 #4 - INDEX TERM--UNCONTROLLED | |
| Uncontrolled term | Noncovalent interactions |
| 653 #4 - INDEX TERM--UNCONTROLLED | |
| Uncontrolled term | v-hole-and lonepair{u22EF}s Interactions |
| 700 0# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Hussein Mohamed Moustafa , |
| Relator term | |
| 700 0# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Mahmoud A. A. Ibrahim , |
| Relator term | |
| 700 0# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Sabry Eltaher Ahmed , |
| Relator term | |
| 856 ## - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="http://172.23.153.220/th.pdf">http://172.23.153.220/th.pdf</a> |
| 905 ## - LOCAL DATA ELEMENT E, LDE (RLIN) | |
| Cataloger | Nazla |
| Reviser | Revisor |
| 905 ## - LOCAL DATA ELEMENT E, LDE (RLIN) | |
| Cataloger | Shimaa |
| Reviser | Cataloger |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | Dewey Decimal Classification |
| Koha item type | Thesis |
| Source of classification or shelving scheme | Not for loan | Home library | Current library | Date acquired | Full call number | Barcode | Date last seen | Koha item type | Copy number |
|---|---|---|---|---|---|---|---|---|---|
| Dewey Decimal Classification | المكتبة المركزبة الجديدة - جامعة القاهرة | قاعة الرسائل الجامعية - الدور الاول | 11.02.2024 | Cai01.12.11.M.Sc.2021.Os.I | 01010110085350000 | 22.09.2023 | Thesis | ||
| Dewey Decimal Classification | المكتبة المركزبة الجديدة - جامعة القاهرة | مخـــزن الرســائل الجـــامعية - البدروم | 11.02.2024 | Cai01.12.11.M.Sc.2021.Os.I | 01020110085350000 | 22.09.2023 | CD - Rom | 85350.CD |