Röntgenkristallographische Daten einiger organosubstituierter Acetylenverbindungen von Elementen der IV. und V. Hauptgruppe

Mootz, D.; Altenburg, H.; Lücke, Daniel

doi:10.1524/zkri.1969.130.1-6.239

Cited by 14 publications

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“…Numerous ethynyl derivatives of silicon, germanium, tin, and lead were obtained and studied long ago (in 1950-1960 [7]), with the exception of tetraethynylmethane C(C≡CH) 4 which was prepared only in 1993 due to the synthesis difficulties [8]. Earlier, tetraethynylsilane Si(C≡CH) 4 and many its derivatives were synthesized and their structures were determined by XRD [2,[9][10][11]; also, a number of ethynyl compounds of germanium Ge(C≡CR) 4 (R = Ph, SiMe 3 ) were reported [12][13][14][15]. Electronic structures of some of these compounds were studied by the methods of quantum chemistry.…”

Section: Introductionmentioning

confidence: 99%

SIMULATION OF THE ELECTRONIC STRUCTURE OF C(C2H)4 AND Ge(C2H)4 BY THE DENSITY FUNCTIONAL THEORY USING X-RAY PHOTOELECTRON SPECTROSCOPY DATA

2021

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Electronic structure and interactions between central atoms C and Ge and ethynyl groups in C(C≡CH) 4 and Ge(C≡CH) 4 are studied by the density functional theory; the experimental X-ray photoelectron spectroscopy data are obtained. Using calculations, correlation diagrams of energy levels for C(C≡CH) 4 , Ge(C≡CH) 4 , and C 2 H 2 are constructed and compared with each other. Densities of states of C and Ge atoms in the molecules are analyzed. The main types of interatomic electronic interactions resulting in chemical bonds between central atoms C and Ge and ethynyl groups are determined from theoretical and experimental data.

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