Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method
RSC ADVANCES, cilt.7, sa.3, ss.1401-1412, 2017 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 7 Sayı: 3
- Basım Tarihi: 2017
- Doi Numarası: 10.1039/c6ra25535c
- Dergi Adı: RSC ADVANCES
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.1401-1412
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Sivas Cumhuriyet Üniversitesi Adresli: Evet
Özet
The vibrational spectra including FT-IR and FT-Raman for 2,5-dichloro-p-xylene (DCPX) have been recorded. All the energies, the geometry of the compound and vibrational frequencies of (DCPX) have been calculated using density functional theory (DFT/B3LYP) method coupled with 6-31G* and 6-311+G** functionals. The occurrence of charge transfer was known from the HOMO-LUMO energy gap of DCPX. In order to find out the electronic excitation energies, oscillator strength and nature of the respective excited states, the closed-shell singlet calculation method has been utilized for DCPX. The values of the total dipole moment (mu) and the first order hyperpolarizability (beta) of DCPX have been investigated. The non-linear optical (NLO) behavior of DCPX has been identified from the results of hyperpolarizability values.