Modelling studies on some ExnBox Cyclophanes were performed at HF/6-31G(d) level. Structural properties are examined in detail. Density of state (DOS) spectrum and molecular orbital energy diagram of related compounds at ground state were calculated and contour plots of significant molecular orbitals were investigated in detail. Some quantum chemical descriptors were calculated in the gas phase to examine the non-linear optical properties. Finally, UV-VIS spectrum of the mentioned compounds was calculated and examined in gas phase, toluene, chloroform, ethanol, methanol, 1,2-ethanediol, water and n-methylformamide-mixture. As a result, EX2.2Box4+ was found as the best candidate to NLO applications.
EXnBox Spectral Analyses Modeling Studies Ab-Initio Optical Property
Birincil Dil | İngilizce |
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Bölüm | Natural Sciences |
Yazarlar | |
Yayımlanma Tarihi | 25 Haziran 2020 |
Gönderilme Tarihi | 2 Şubat 2020 |
Kabul Tarihi | 6 Mayıs 2020 |
Yayımlandığı Sayı | Yıl 2020Cilt: 41 Sayı: 2 |