π-Hole Tetrel Bonds—Lewis Acid Properties of Metallylenes

The MP2/aug-cc-pVTZ calculations were performed on the dihalometallylenes to indicate their Lewis acid and Lewis base sites. The results of the Cambridge Structural Database search show corresponding and related crystal structures where the tetrel center often possesses the configuration of a trigonal bipyramid or octahedron. The calculations were also carried out on dimers of dichlorogermylene and dibromogermylene and on complexes of these germylenes with one and two 1,4-dioxide molecules. The Ge⋯Cl, Ge⋯Br, and Ge⋯O interactions are analyzed. The Ge⋯O interactions in the above mentioned germylene complexes may be classified as the π-hole tetrel bonds. The MP2 calculations are supported by the results of the Quantum Theory of Atoms in Molecules (QTAIM) and the Natural Bond Orbital (NBO) approaches.

Efficient Basis Sets for Core-Excited States Motivated by Slater’s Rules

X-ray photoemission spectroscopy is a commonly applied characterization technique that probes the local chemistry of atoms in molecules and materials via the photoexcitation of electrons from atomic core orbitals. These...

ELECTRON PARAMETERS OF 1,1,1,2 - TETRAFLUOROALKANES

Найдена равновесная структура молекул ряда тетрафторалканов вида CF-CFH-(CH) -CH, где 0 ≤ n ≤ 7; в рамках QTAIM вычислены электронные параметры групп, рассмотрены внутримолекулярные взаимодействия, построена шкала электроотрицательностей групп. Within the «quantum theory of atoms in molecules» (QTAIM) the electron structure of molecules of the tetrafluorinealkane series CF-CFH-(CH)-CH, where 1 ≤ n ≤ 7, was studied. Intramolecular interactions were considered. Series of electronegativity of the functional groups has been made.

ELECTRON DENSITY DISTRIBUTION IN 15-CROWN-5 AND ITS THIOANALOGS

Методом B3LYP получено распределение электронной плотности ρ(r) 15-краун-5 и его серосодержащих аналогов: 1-тио-15-краун-5, 1,4-дитио-15-краун-5, 1,4,7-тритио-15-краун-5, 1,4,7,10-тетратио-15-краун-5, 1,4,7,10,13-пентатио-15-краун-5. Вычислены групповые интегральные характеристики распределения ρ(r) соединений в рамках «квантовой теории атомов в молекулах» QTAIM. Рассмотрены внутримолекулярные слабые взаимодействия в 1,4-дитио-15-краун-5, 1,4,7-тритио-15-краун-5, 1,4,7,10-тетратио-15-краун-5, 1,4,7,10,13-пентатио-15-краун-5 и отмечено образование клеточной структуры в 1,4,7-тритио-15-краун-5. Electron density distribution of 15-crown-5 and its sulfur-containing analogs: 1-thio-15-crown-5, 1,4-dithio-15-crown-5, 1,4,7-threetio-15-crown-5, 1,4,7,10-tetratio-15-crown-5, 1,4,7,10,13-pentatio-15-crown-5 by the B3LYP method was obtained. The charges, volumes and electronic energies of the compounds are calculated in the postulates of the «quantum theory of atoms in molecules» (QTAIM). Intramolecular weak interactions are found in the 1,4-dithio-15-crown-5, 1,4,7-threetio-15-crown-5, 1,4,7,10-tetratio-15-crown-5, 1,4,7,10,13-pentatio-15-crown-5. The cell structure is formed in 1,4,7-threetio-15-crown-5.