Browsing by Subject "4-methoxybenzaldehyde-N-methyl-4-stilbazolium tosylate; spectroscopic and structural properties; natural bond orbital analysis; nonlinear optical parameters; Hartree-Fock and density functional theory calculations"

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Calculations of Electronic Structure and Nonlinear Optical Parameters of 4-Methoxybenzaldehyde-N-Methyl-4-Stilbazolium Tosylate*

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2014)

The optimized molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shifts of 4 -methoxybenzaldehyde-N-methyl-4-stilbazolium tosylate (MBST) were calculated using ...
Calculations of Electronic Structure and Nonlinear Optical Parameters of 4-Methoxybenzaldehyde-N-Methyl-4-Stilbazolium Tosylate*

Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (SPRINGER, 2014)

The optimized molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shifts of 4 -methoxybenzaldehyde-N-methyl-4-stilbazolium tosylate (MBST) were calculated using ...