Quantum Chemical, Spectroscopic, and X-Ray Diffraction Studies of N-diphenylphosphino-4-methylpiperidine Selenide (1)
Küçük Resim Yok
Tarih
2014
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
TAYLOR & FRANCIS LTD
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The title molecule, N-diphenylphosphino-4-methylpiperidine selenide(1), was prepared and characterized by elemental analysis, H-1-NMR, P-31-{H-1} NMR, IR, and X-ray single-crystal determination. The compound crystallizes in the monoclinic space group P 2(1)/c. In addition to the molecular geometry from X-ray determination, vibrational frequencies and gauge, including atomic orbital (GIAO) H-1- and P-31-{H-1} NMR chemical shift values of the title compound (1) in the ground state, were calculated using the Hartree-Fock and density functional methods with the 6-31G(d, p) basis set. The calculated results show that the optimized geometries can well reproduce the crystal structures. Besides, the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The predicted nonlinear optical (NLO) properties of the title compound are greater than those of urea. In addition, density functional theory (DFT) calculations of the molecular electrostatic potentials (MEPs), frontier molecular orbitals (FMOs) of the title compound were carried out at the B3LYP/6-31G(d) level of theory.
Açıklama
Anahtar Kelimeler
Aminophosphines, computational chemistry, chalcogenides, NMR spectroscopy, X-ray structure determination
Kaynak
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
591
Sayı
1
