Infrared and Raman Spectra, DFT-Calculations and Spectral Assignments of Germacyclohexane

被引：2

作者：

Aleksa, V. ^{[1
]}

Ozerenskis, D. ^{[1
]}

Pucetaite, M. ^{[1
]}

Cotter, C. ^{[2
]}

Guirgis, G. A. ^{[2
]}

Sablinskas, V. ^{[1
]}

机构：

[1] Vilnius State Univ, Fac Phys, LT-10222 Vilnius, Lithuania

[2] Coll Charleston, Dept Chem & Biochem, Charleston, SC 29424 USA

来源：

4TH INTERNATIONAL CONGRESS IN ADVANCES IN APPLIED PHYSICS AND MATERIALS SCIENCE (APMAS 2014) | 2015年 / 1653卷

关键词：

Infrared and Raman spectra; DFT calculations; Vibrational assignments; Germacyclohexane; QUANTUM-CHEMICAL CALCULATIONS; ELECTRON-DIFFRACTION; CONFORMATIONS; INTERCONVERSION; RATIO; CHAIR; NMR;

D O I：

10.1063/1.4914201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Raman spectra of germacyclohexane in liquid and solid states were recorded and depolarization data obtained. Infrared absorption spectra of the vapor and liquid have been studied. The wavenumbers of the vibrational modes were derived in the harmonic and anharmonic approximation in B3LYP/ccpVTZ calculations. According to the calculations, germacyclohexane exists in the stable chair conformation, whereas a possible twist form should have more than 15 kJ.mol(-1) higher enthalpy of formation what makes this conformer experimentally not observable. The 27 A' and 21 A'' fundamentals were assigned on the basis of the calculations and infrared and Raman band intensities, contours of gas phase infrared spectral bands and Raman depolarization measurements. An average discrepancy of ca. 0.77 % was found between the observed and the calculated anharmonic wavenumbers for the 48 modes. Substitution of carbon atom with Ge atom in the cyclohexane ring is reasoning flattening of the ring.

引用

页数：8