Terahertz Spectroscopic Investigation of S-(+)-Ketamine Hydrochloride and Vibrational Assignment by Density Functional Theory

详细信息    查看全文

• 作者：Patrick M. Hakey ; Damian G. Allis ; Matthew R. Hudson ; Wayne Ouellette ; Timothy M. Korter
• 刊名：Journal of Physical Chemistry A
• 出版年：2010
• 出版时间：April 1, 2010
• 年：2010
• 卷：114
• 期：12
• 页码：4364-4374
• 全文大小：355K
• 年卷期：v.114,no.12(April 1, 2010)
• ISSN：1520-5215

文摘

The terahertz (THz) spectrum of (S)-(+)-ketamine hydrochloride has been investigated from 10 to 100 cm⁻¹ (0.3−3.0 THz) at both liquid-nitrogen (78 K) and room (294 K) temperatures. Complete solid-state density functional theory structural analyses and normal-mode analyses are performed using a single hybrid density functional (B3LYP) and three generalized gradient approximation density functionals (BLYP, PBE, PW91). An assignment of the eight features present in the well-resolved cryogenic spectrum is provided based upon solid-state predictions at a PW91/6-31G(d,p) level of theory. The simulations predict that a total of 13 infrared-active vibrational modes contribute to the THz spectrum with 26.4% of the spectral intensity originating from external lattice vibrations.