3－（9－芴甲氧基羰基）－四氢噻唑－2－硫酮振动光谱的简正坐标分析

NORMAL COORDINATE ANALYSIS OF VIBRATIONAL SPECTRUM OF Fmoc-TTT

本文采用简化一般价力场对３－（９－药甲氧基羰基）－四氢噻唑－２－疏酮（简称Ｆｍｏｃ－ＴＴＴ）分子的振动光谱做了简正坐标分析计算，得到了一套合理的精化力常数。并对Ｆｍｏｃ－ＴＴＴ分子的振动频率进行了指认。其计算频率与实验频率的平均百分误差为０．６９１。

A set of simplified general valence force field (SGVFF) force constants of tetrahydrothiazole-2-thione (TTT) has been obtained by using modified NRCC program and subsquently transferred to a molecule analogous, Fmoc-TTT. Some frequencies (C=S stretching, C-S stretching, C- N stretching,C = S in plain deformation and C = S out of plain deformation) of Fmoc-TTT and TTT were compared and have concluded the refined force tauts of TTT are reasonable.