Electronic structure, Spectra, Non-linear optical properties and Biological Activity of Some Chromene Derivatives (Record no. 163825)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 02830nam a2200301Ia 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250223033109.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 231030s9999 xx 000 0 und d |
| 049 ## - LOCAL HOLDINGS (OCLC) | |
| Holding library | Deposit |
| 082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 540 |
| 097 ## - Thesis Degree | |
| Thesis Level | Ph.D |
| 099 ## - LOCAL FREE-TEXT CALL NUMBER (OCLC) | |
| Classification number | Cai01.12.11.Ph.D.2021.Ab.E |
| 100 ## - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Abdelrahim Zayed Abdelsamad Moussa |
| 245 ## - TITLE STATEMENT | |
| Title | Electronic structure, Spectra, Non-linear optical properties and Biological Activity of Some Chromene Derivatives |
| Statement of responsibility, etc. | Abdelrahim Zayed Abdelsamad Moussa ; Hussein Mohamed Ahmed Moustafa , Mohamed Elsayed Elshakre , Huwaida M. Elsayed Hassaneen |
| 246 ## - VARYING FORM OF TITLE | |
| Title proper/short title | التركيب الإلكتروني ، الطيف، الخواص الضوئية اللاخطية و النشاط البيولوجي لبعض مشتقات الكرومين |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. | |
| Date of publication, distribution, etc. | 2021. |
| 336 ## - CONTENT TYPE | |
| Source | rda content |
| Content type term | text |
| 337 ## - MEDIA TYPE | |
| Source | rdamedia |
| Media type term | Unmediated |
| 338 ## - CARRIER TYPE | |
| Source | rdacarrier |
| Carrier type term | volume |
| 502 ## - DISSERTATION NOTE | |
| Dissertation note | Thesis (Ph.D.)-Cairo University - Faculty of Science - Department of Chemistry |
| 504 ## - BIBLIOGRAPHY, ETC. NOTE | |
| Bibliography, etc. note | Bibliography: p. 174-185. |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | The electronic structure of some 4H-benzo[h]chromene derivatives are investigated theoretically at the B3LYP/6-311++G (d,p) level of theory. The extent of delocalization and intramolecular CHARge transfer are estimated and discussed in terms of natural bond orbital analysis (NBO) and second order perturbation interactions between donor and acceptor MOs. The calculated EHOMO and ELUMO energies of the studied compounds can be used to calculate the global properties; chemical hardness (η), softness (S) and electronegativity (χ). The equilibrium geometries of the studied compounds are determined, and it was found that these geometries are non-planar. The calculated nonlinear optical parameters (NLO); polarizability (α), anisotropy of the polarizibility (Δα) and first order hyperpolarizibility (β) of the studied compounds show promising optical properties. The molecular electrostatic potential (MEP) and Local reactivity descriptors (fukui function) have been studied for the title compound and its derivatives at the same level of theory. Electronic spectra of 4H-benzo[h]chromene derivatives in different organic solvents such as 1,4-Dioxane and DiChloroEthane as non-polar solvents and Ethanol, Methanol and Acetonitrile as polar solvents, are investigated experimentally and theoretically using the time dependent density functional theory (TD-DFT) method at the B3LYP/6-311++G(d,p) level of the theory. The origin of the spectrum of the parent compound is found to be an additive one. The solvent effect is investigated experimentally and theoretically and a blue shift is discerned |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Chemistry |
| 653 ## - INDEX TERM--UNCONTROLLED | |
| Uncontrolled term | Spectra |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Mohamed Elsayed Elshakre |
| 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 | Mohamady |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | Thesis |
| Source of classification or shelving scheme | Dewey Decimal Classification |
| 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 |
|---|---|---|---|---|---|---|---|---|
| Dewey Decimal Classification | المكتبة المركزبة الجديدة - جامعة القاهرة | قاعة الرسائل الجامعية - الدور الاول | 11.02.2024 | Cai01.12.11.Ph.D.2021.Ab.E | 01010110085902000 | 30.10.2023 | Thesis |