Theoretical study on gas-phase conformations and vibrational assignment of methylphenidate
Yükleniyor...
Tarih
2009
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
ELSEVIER SCIENCE BV
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The molecular geometry, the normal mode frequencies and corresponding vibrational assignments of methylphenidate in the ground state were performed by DFT/B3LYP level of theory using the 6-311++G(d, p) basis set. Harmonic vibrational frequencies were calculated. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The conformational stabilities and optimized geometrical parameters have been carried out with density functional theory with 6-311++G(d,p) basic set by the DFT/B3LYP method. The frequency calculations have been performed with DFT to study the vibrational properties and their dependence on the molecular conformation.
Açıklama
Anahtar Kelimeler
Methylphenidate, Conformation, DFT Calculations, IR Spectra, Scaled Quantum Mechanics (SQM)
Kaynak
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
Cilt
893
Sayı
01.Mar
