Calculated on 1H and 13C NMR Chemical Shifts of 2,4-Difluorobenzaldehyde Isonicotinoylhydrazone and 2,3-Dichlorobenzaldehyde Isonicotinoylhydrazone with GIAO, IGAIM, and CSGT Models
Küçük Resim Yok
Tarih
2009
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley-Hindawi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The H-1 and C-13 NMR chemical shifts of the 2,4-difluorobenzaldehyde isonicotinoylhydrazone (I) and 2,3-dichlorobenzaidehyde isonicotinoylhydrazone (II) were determined with the help of full spectral analysis. The geometry and electronic structure of the title compounds were investigated at both the ab initio Hartree-Fock and the B3LYP levels with 6-31+G(d,p) basis set. The NMR data were calculated by means of the CIAO, CSGT, and IGAIM methods. All quantum-chemical calculations, including those of NMR data, were performed by ab initio level HF and DFT methods. Excellent agreement between the theoretical and experimental results was found for the HF level H-1 and C-13 chemical shifts. The parameters of molecular geometry and H-1 and C-13 chemical shift values of the title compounds (I, II) in the ground state have been calculated and and compared with corresponding experimental result. (C) 2009 Wiley Periodicals, Inc, Concepts Magn Reson Part A 34A: 297-304, 2009.
Açıklama
Anahtar Kelimeler
DFT, HF, NMR spectra, 2,3,4-difluorobenzaldehyde isonicotinoylhydrazone, crystal structure
Kaynak
Concepts In Magnetic Resonance Part A
WoS Q Değeri
Q3
Scopus Q Değeri
Q4
Cilt
34A
Sayı
5
