QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES
HOMO-LUMO energies, hardness, Mulliken, electronic and zero-point energy, Mulliken charges of benzene, fluorobenzene, chlorobenzene, bromobenzene, nitrobenzene, cyanobenzene, trifluoromethyl benzene, ethenylbenzene, di, tri, tetra and penta fluorobenzene molecules in gas phase and water phase for ne...
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Amasya University
2020-12-01
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| Series: | Journal of Amasya University the Institute of Sciences and Technology |
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| Online Access: | https://dergipark.org.tr/en/download/article-file/1456957 |
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| author | Fatma Kandemirli Fatma Genç |
| author_facet | Fatma Kandemirli Fatma Genç |
| author_sort | Fatma Kandemirli |
| collection | DOAJ |
| description | HOMO-LUMO energies, hardness, Mulliken, electronic and zero-point energy, Mulliken charges of benzene, fluorobenzene, chlorobenzene, bromobenzene, nitrobenzene, cyanobenzene, trifluoromethyl benzene, ethenylbenzene, di, tri, tetra and penta fluorobenzene molecules in gas phase and water phase for neutral and anionic form were calculated with B3lyp/6-31G(d,p) level by using G03 program and also hybridization of these molecules were studied. The Sum of electronic and zero-point energies found from the calculations performed in the gas phase is lower than made in the water phase. |
| format | Article |
| id | doaj-art-cade4c5b15054ebfaec4fe22a2a5302a |
| institution | OA Journals |
| issn | 2717-8900 |
| language | English |
| publishDate | 2020-12-01 |
| publisher | Amasya University |
| record_format | Article |
| series | Journal of Amasya University the Institute of Sciences and Technology |
| spelling | doaj-art-cade4c5b15054ebfaec4fe22a2a5302a2025-08-20T02:17:36ZengAmasya UniversityJournal of Amasya University the Institute of Sciences and Technology2717-89002020-12-011212714136QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVESFatma Kandemirli0Fatma Genç1KASTAMONU UNIVERSITYİstanbul Yeni Yüzyıl Üniversitesi Eczacılık FakültesiHOMO-LUMO energies, hardness, Mulliken, electronic and zero-point energy, Mulliken charges of benzene, fluorobenzene, chlorobenzene, bromobenzene, nitrobenzene, cyanobenzene, trifluoromethyl benzene, ethenylbenzene, di, tri, tetra and penta fluorobenzene molecules in gas phase and water phase for neutral and anionic form were calculated with B3lyp/6-31G(d,p) level by using G03 program and also hybridization of these molecules were studied. The Sum of electronic and zero-point energies found from the calculations performed in the gas phase is lower than made in the water phase.https://dergipark.org.tr/en/download/article-file/1456957benzene derivativeshomolumodftquantum chemical calculations |
| spellingShingle | Fatma Kandemirli Fatma Genç QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES Journal of Amasya University the Institute of Sciences and Technology benzene derivatives homo lumo dft quantum chemical calculations |
| title | QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES |
| title_full | QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES |
| title_fullStr | QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES |
| title_full_unstemmed | QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES |
| title_short | QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES |
| title_sort | quantum chemical calculations of some benzene derivatives |
| topic | benzene derivatives homo lumo dft quantum chemical calculations |
| url | https://dergipark.org.tr/en/download/article-file/1456957 |
| work_keys_str_mv | AT fatmakandemirli quantumchemicalcalculationsofsomebenzenederivatives AT fatmagenc quantumchemicalcalculationsofsomebenzenederivatives |