Browsing by Subject "5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine; HF and DFT calculations; Conformational analysis; NBO and NLO analysis"

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Quantum chemical calculations on the geometrical, conformational, spectroscopic and nonlinear optical parameters of 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine

Gumus, Hp; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf (PERGAMON-ELSEVIER SCIENCE LTD, 2014)

The optimized geometry, H-1 and C-13 NMR chemical shifts, conformational and natural bond orbital (NBO) analyses, thermodynamic parameters, molecular surfaces, Mulliken, NBO and APT charges for 5-(2-Chloroethyl)-2,4-dich ...