DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2, 4-Dihydro-3H-1,2,4-Triazole-3-Thione
Küçük Resim Yok
Tarih
2011
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer Heidelberg
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values and several thermodynamic parameters of 4-allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione in the ground state were calculated using density functional methods (BLYP and B3LYP) with the 6-31G(d) basis set. The results of the optimized molecular structure are given and compared with experimentally obtained X-ray diffraction. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. Vibrational mode assignments of the title compound were carried out using a total energy distribution calculation. The calculated H-1 and C-13 chemical shift values are compared with the experimental values. The molecular frontier orbital energies of the title compound were calculated using the BLYP and B3LYP/6-31G( d) levels. The obtained data for the title compound provided its molecular structure, while the IR and NMR analyses provide a basis for the future design of efficient materials containing a 1,2,4-triazole core.
Açıklama
Anahtar Kelimeler
4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione, DFT, NMR-IR spectra, HOMO-LUMO energy
Kaynak
Arabian Journal For Science And Engineering
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
36
Sayı
4
