DFT/TDDFT INVESTIGATION ON THE ELECTRONIC STRUCTURES AND SPECTRAL CHARACTERISTICS OF C5H3XOS (X = H, F, CL OR BR)
Küçük Resim Yok
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Maik Nauka/Interperiodica/Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Halogen and solvent effects on the conformational, vibrational, and electronic characteristics of thiophene-2-carbaldehyde (T2C, C5H4OS) and thiophene-2-carbonyl-halogens [C5H3XOS, X = F (T2C-F), Cl (T2C-Cl), and Br (T2C-Br)] are analyzed by the density functional theory (DFT) and time dependent density functional theory (TDDFT), using the B3LYP functional and the 6-31++G(d,p) basis set. Computations consider two conformations of the compounds in both gas phase and solution. The present study aims at the exploration of the halogen and medium effects on the stability, structural parameters, dipole moment, carbonyl stretching vibration, frontier molecular orbitals, ultraviolet (UV) and density-of-states spectra of the conformers. The atypical characteristics of fluorine and chlorine affecting the electrical-optical band gaps, chemical hardness, partial density-of-states plot, absorption band, and the highest occupied molecular orbital are observed correspondingly. The findings of this research will provide insight for future studies considering conformations analogous to the compounds studied.
Açıklama
Anahtar Kelimeler
thiophene-2-carbaldehyde, DFT, TDDFT, halogen effect, solvent effect
Kaynak
Journal of Structural Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Cilt
58
Sayı
4
