Ab Initio Quantum Mechanical Studies of 1,2-, 1,3-Dioxetanes and 1,3-Cyclodisiloxane; Energetics, Molecular Structures, Vibrational Frequencies

Journal of the Korean Chemical Society

Seung-Joon Kim¹  Kun-Sik Choi¹ 

关键词: Dioxetane;    Cyclodisiloxane;    Ab Initio;    Aldehyde;    Silanone;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The geometrical parameters, vibrational frequencies, and relative energies for 1,2-, 1,3-dioxetanes, and 1,3-cyclodisiloxane have been investigated using high level ab initio quantum mechanical techniques with large basis sets. The geometries have been optimized at the self-consistent field(SCF), the single and double excitation configuration interaction(CISD), the coupled cluster with single and double excitation(CCSD), and the CCSD with connected triple excitations[CCSD(T)] levels of theory. The highest level of theory employed in this study is TZ2P CCSD(T). Harmonic vibrational frequencies and IR intensities are also determined at the SCF level of theory with various basis sets and confirm that all the optimized geometries are true minima. Also zero-point vibrational energies have been considered to predict the dimerization energies for 1,2- and 1,3-isomers.

【 授权许可】

Unknown