Structural and electronic properties of 4H-cyclopenta[2,1-b,3;4-b′]dithiopheneS-oxide (BTO) derivatives with an S, S=O, O, SiH2, or BH2bridge: semi-empirical and DFT study

An ab initio study of the structures and

An ab initio study of the structures and properties of the XH3.0.CO;2-6/asset/equation/tex2gif-stack-1.gif?v=1&t=h5o1u01t&s=f0564d329b3a20ba93f50bb114b0b5f43bd4e66a" class="inlineGraphic"> and XH3.0.CO;2-6/asset/equation/tex2gif-stack-2.gif?v=1&t=h5o1u01t&s=3028c085e80f7af45e0c371525a02839db9e470b" class="inlineGraphic"> (X=C, Si, Ge) dications

✍ Peter Babinec; Jerzy Leszczynski 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 206 KB 👁 3 views

The ab initio electronic structure calculations at the MP2 and the Becke Ž . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ž . energies of the XH and XH X s C, Si, Ge