Atıf İçin Kopyala
ULAŞ Y.
JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, cilt.43, sa.3, ss.271-277, 2021 (SCI-Expanded)
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Yayın Türü:
Makale / Tam Makale
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Cilt numarası:
43
Sayı:
3
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Basım Tarihi:
2021
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Dergi Adı:
JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN
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Derginin Tarandığı İndeksler:
Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Analytical Abstracts, Chemical Abstracts Core
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Sayfa Sayıları:
ss.271-277
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Bursa Uludağ Üniversitesi Adresli:
Evet
Özet
In this study, NLO properties and substituent relationship of the recently synthesized three alkylaminophenol compounds, which have electron-donating and electron-withdrawing groups were investigated. The polarizability (), the anisotropy of the polarizability (), groundstate dipole moment (mu) and the first-order hyperpolarizability (beta) were studied. HF method and DFT/B3LYP, WB97XD methods with 6-311++ G(d,p) set were used for calculations. p-Nitroaniline was selected as a reference compound. Also, E-HOMO (the highest occupied molecular orbital energy), ELUMO(the lowest unoccupied molecular orbital energy), HOMO- LUMO energy gap (Delta E), molecular surface and FMOs analysis were studied.