img
img
Theoretical Investigation of Vibration and Electronic Properties of (E)-3-(Benzylideneamino)-4H-1,2,4-triazol-4-amine    
Yazarlar (2)
Dr. Öğr. Üyesi Güventürk UĞURLU Dr. Öğr. Üyesi Güventürk UĞURLU
Kafkas Üniversitesi, Türkiye
Doç. Dr. Murat BEYTUR Doç. Dr. Murat BEYTUR
Kafkas Üniversitesi, Türkiye
Devamını Göster
Özet
In this study, the important application areas of triazoles have increased the interest in studies related to them. In this study, the structural parameters, vibrational frequency, the electronic energy, the dipole moment (µ), the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), hyper polarizability (β) and the potential energy curves (PEC) of (E)-3-(benzylideneamino)-4H-1, 2, 4-triazol-4-amine molecule were calculated at Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP (Becke 3 Parameter Lee-Yang-Parr) model using the different basis set in gas phase. The potential energy curves of the studied molecule were performed as a function the θ[C3-N5-C2-N3] torsion angle varying from -180° to 180° at 10° intervals using both B3LYP/6-31+G(d) and HF/6-31+G(d) level of theory. The dipole moment value of the molecule was calculated as 5.43 Debye by the B3LYP/6-311++G(2d, 2p) method and as 5.73 Debye by the HF/6-311++G(2d, 2p) method, respectively. The obtained vibrational wave numbers were scaled with appropriate scale factors and the assigning of these vibrational wavenumbers was made according to the potential energy distribution (PED) using the VEDA 4f program. Also, by using HOMO-LUMO energies, energy gap values, ionization energy, electron affinity, chemical potential, electronegativity, hardness and softness indices were obtained. The approximate geometry of the molecules in three dimensions was drawn in the Gauss View 5.0 molecular imaging program, and all theoretical calculations were used with the Gaussian 09W package program.
Anahtar Kelimeler
(E)-3-(benzylideneamino)-4H-1, 2, 4-triazol-4-amine | HOMO-LUMO | Potential energy curve (PEC) | Vibration analysis
Bildiri Türü Tebliğ/Bildiri
Bildiri Alt Türü Tam Metin Olarak Yayımlanan Tebliğ (Uluslararası Kongre/Sempozyum)
Bildiri Niteliği Alanında Hakemli Uluslararası Kongre/Sempozyum
Bildiri Dili İngilizce
Kongre Adı International Conference on Basic Sciences and Technology (ICBAST)
Kongre Tarihi 16-11-2022 /
Basıldığı Ülke Türkiye
Basıldığı Şehir Antalya