Download: Download full-size image Fig. 3. View of the propagation of the S···S contacts (<4 Å, dotted lines) in the crystal of [{K(H2O)2}2{Re(NCS)6}] (the Re and S atoms are drawn as spheres and the K and H2O moieties are not shown for clarity). Depicted contacts (...
Molecules of I in crystal are joined through the O–H···N hydrogen bonds to form broad infinite chains along the x -axis.doi:10.1023/A:1024766627204A. N. ChekhlovRussian Academy of SciencesKluwer Academic Publishers-Plenum Publishersrussian journal of coordination chemistry...
The structure was refined by full-matrix least-squares methods to R = 0.067, Rw = 0.114.doi:10.1080/00958970108022907Shu-Hua LiuXiao-Feng ChenXu-Hui ZhuChun-Yin DuanXiao-Zeng YouTaylor & Francis GroupJournal of Coordination Chemistry
Thus force and full stress tensor can be eas-ily calculated and used to relax atoms into their groundstate. The parallelized calculations, running on fourprocessors, converged at an energy cut-off of 348 eVfor the plane wave basis set in both forms. Thek-pointintegration was carried out with...
FULLPAPE AIMandELFAnalysesofHalogenBondinginNCS :BrCI Complexes Li,Xiaoyan(李晓艳) Zeng,YanIi(曾艳丽) Sun,Jie(孙洁) Zhang,Xueying(张雪英) Zheng,Shijun(郑世钧) Meng,Lingpeng(孟今鹏) InstituteofComputationalQuantumChemistry,CollegeofChemistryandMaterialScience,HebeiNormal...
The close lying A2Π and B2Σ+ states cross near the equilibrium geometry of the B-state and form a conical intersection in bent structures.doi:10.1039/a901223kOuazbir, MChambaud, GRosmus, PKnowles, P J.Physical Chemistry Chemical Physics...
Compressibility data show a change of derivative in the unit cell volume V around 5. 8kbar. A full X-ray structure determination was performed at a pressure of 10kbar: the molecular conformation is found to be characteristic of the low spin form, close to the one already observed at low ...
Solvent-mediated conversion experiments clearly show that modification 1I represents the thermodynamic most stable form at room temperature and that modification 1II is metastable. On thermal decomposition, both modification transform quantitatively in a new ligand-deficient intermediate. Elemental analysis ...
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X-ray crystal structure analysis reveals complete charge ordering with full Coulomb charge on unique BEDT-TTF radical cations A (QA = +1), while unique molecules B are uncharged (QB = 0). Geometries of A (flat) and B (bent) differ considerably and are in accordance with the ascribing ...