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Journals / Journal of Amasya University the Institute of Sciences and Technology / 2020 / Cilt: 1 - Sayı: 2

QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES

Fatma GENÇ
Fatma KANDEMİRLİ
Pages
127–141
Publication Date
2020-12-31
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
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Key Findings & Data: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.
💡
Conclusion & Impact: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.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Benzene derivatives · HOMO · LUMO

Abstract

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.

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Cite This Article

GENÇ, F., KANDEMİRLİ, F. (2020). QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES. Journal of Amasya University the Institute of Sciences and Technology, Cilt: 1 - Sayı: 2, 127–141. https://ajindex.com/articles/773545

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