The geometric structure of
3-fluoro-4-fomylphenylboronic acid (3-4FPBA) molecule were investigated with
DFT/B3LYP/6-311++G(d,p) basis set. Specra of the title molecule were observed
by FT-IR and FT-Raman spectra. Theoretical wavenumber were calculated also the
same metot and compared experimental wavenumber (FT-IR and FT-Raman) which were
in a good agreement with observed ones. Furthermore, electronic structure
properties of in the title molecule such as HOMO-LUMO, Molecular Electrostatic
Potantial (MEP) and Mulliken charges were investigated by TD-DFT method.
Birincil Dil | İngilizce |
---|---|
Konular | Metroloji,Uygulamalı ve Endüstriyel Fizik, Kimya Mühendisliği |
Bölüm | Araştırma Makalesi |
Yazarlar | |
Yayımlanma Tarihi | 1 Aralık 2018 |
Gönderilme Tarihi | 14 Mayıs 2018 |
Kabul Tarihi | 24 Eylül 2018 |
Yayımlandığı Sayı | Yıl 2018 Cilt: 22 Sayı: 6 |
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