Theoretical Investigation of 6-(3,3,4,4,4-Pentafluoro-2-Hydroxy-1-Butenyl)-2,4-Dimethoxy-Pyrimidine Molecule
Küçük Resim Yok
Tarih
2014
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer Heidelberg
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this paper, we report a theoretical study on conformational, natural bond orbital (NBO) and nonlinear optical (NLO) analysis, molecular geometry, vibrational frequencies, H-1 and C-13 NMRchemical shifts values of the title molecule in the ground state calculated with the help of Density Functional Theory (DFT-B3LYP/6-311++G(d,p)) and Hartree-Fock (HF/6-311++G(d,p)) methods. In this study, conformational analysis has been calculated using Hartree-Fock (HF) at 6-31G level for the title molecule. The existence of intramolecular hydrogen bonding interactions, and various molecular parameters has been investigated by means of the natural bonding orbital (NBO) analysis. The optimized geometric parameters, vibrational frequencies, H-1 and C-13 NMR chemical shifts values are compared with experimental values of the investigated molecule. To understand this phenomenon in the context of molecular orbital picture, we examined the highest occupied molecule energy level (E-HOMO), the lowest unoccupied molecule energy level (E-LUMO), the energy difference (Delta E) between E-HOMO and E-LUMO, electronegativity (X), hardness (eta) and softness (S) calculated by HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. It has also been calculated thermodynamic parameters, molecular surfaces, Mulliken charges and atomic polar tensor-based charges of the investigated molecule. Finally, the calculated results were applied to simulate infrared and NMR spectra of the investigated molecules which showed good agreement with experimental ones.
Açıklama
Anahtar Kelimeler
C-6 fluoroalkylated pyridine, Potential energy scan, Natural bonding orbital analysis, Nonlinear optical properties, HF and DFT calculations
Kaynak
Arabian Journal For Science And Engineering
WoS Q Değeri
N/A
Scopus Q Değeri
Q1
Cilt
39
Sayı
7
