Abstract: FT recorded vibrational circular dichroism (VCD) spectra of the title compounds (I to III) are reported for the region 800 - 1500 cm$+$MIN@1$/. They are interpreted based on observed absorption and Raman spectra, and ab initio force fields and intensities calculated at the 3 - 21 G level of theory. The VCD spectra are simulated with the semi-empirical models of atomic polar tensors (APT), fixed partial charges (FPC), and charge flow (CF) using one transferred charge flow parameter (CFP). The APT method satisfactorily reproduces the VCD band signs and relative intensities. The CF model is equally successful for most parts of the spectrum and considerably improves the FPC intensities for modes that involve C - O stretching.!6
展开▼
机译：摘要：报道了FT记录的标题化合物（I至III）的振动圆二色性（VCD）光谱，范围为800-1500 cm $ + $ MIN @ 1 $ /。根据观察到的吸收光谱和拉曼光谱以及从头算力场和强度（在3-21 G的理论水平下计算）进行解释。使用一个转移的电荷流参数（CFP），使用原子极性张量（APT），固定部分电荷（FPC）和电荷流（CF）的半经验模型来模拟VCD光谱。 APT方法可以令人满意地再现VCD的带符号和相对强度。 CF模型在频谱的大多数部分都同样成功，并且可以显着提高涉及C-O拉伸模式的FPC强度！6
展开▼
