Silanetriols in the gas phase: single molecules vs. hydrogen-bonded dimers.
نویسندگان
چکیده
The first gas phase structure of a silanetriol, tert-butylsilane-triol [(t)BuSi(OH)(3)], determined by gas electron diffraction (GED), is reported. Quantum chemical calculations have been performed to elucidate potential intermolecular interactions between silanetriol molecules in the gas phase. The results are set into contrast to solid state structures of (t)BuSi(OH)(3) and related compounds.
منابع مشابه
DFT study of dimers of dimethyl sulfoxide in gas phase
Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interactions are observed, CH•••O, CH•••...
متن کاملComputational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers
This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...
متن کاملInversion symmetry and local vs. dispersive interactions in the nucleation of hydrogen bonded cyclic n-mer and tape of imidazolecarboxamidines
Substitutional changes to imidazolecarboxamidine that preserved intermolecular hydrogen bonding in the solid state were used to study the relationship between packing and the hydrogen bond motif. Various motifs competed, but the most common imidazolecarboxamidine crystalline phase was a C(i) symmetric dimer that established inversion centers by associating enantiomeric tautomers. Counter to int...
متن کاملA Theoretical Charge Density Investigation on Histidine-Histidine Dipeptide in Gas Phase
In the present work, an extensive theoretical calculation study on Histidine-Histidine dipeptide in gas phase is done by using DFT method with Gaussian 98 program. Through investigations on the molecular geometries of this molecule it is found that there is six rings in the molecules not two rings. The presence of four intramolecular hydrogen bonds is responsible for the formation of additional...
متن کاملHydrogen-bonded dimers in 2-nitrobenzaldehyde hydrazone and a three-dimensional hydrogen-bonded framework in 3-nitrobenzaldehyde hydrazone.
Molecules of 2-nitrobenzaldehyde hydrazone, C7H7N3O2, where Z' = 2, are linked by two N-H...N hydrogen bonds into isolated dimers, whereas in the isomeric 3-nitrobenzaldehyde hydrazone, where Z' = 1, the molecules are linked by one N-H...O hydrogen bond and one N-H...N hydrogen bond into a three-dimensional framework structure.
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Dalton transactions
دوره 41 13 شماره
صفحات -
تاریخ انتشار 2012