The Cartesian co-ordinates thus obtained were afterwards used in calculations to determine various aspects of the molecular geometry of bromomiroestrol (Fig. 1). A series of 'best' plane equations (Table 1) has been calculated for the entire molecule and its various sub-portions using the ...
Molecular vibrations of rare earth trihalide dimers M2X6 (M=Ce, Dy; X=Br, I) Observed trends in the molecular geometry are in agreement with the variation of ionic radii in the lanthanide row. The ab initio vibrational analyses ... A Kovács - 《Journal of Molecular Structure》 被引量: ...
Ab initio molecular orbital calculations of the internal rotation of styrene with electron correlation using the polarized 6-31G* basis set The energies of styrene at various torsional angles have been calculated with full geometry optimization using the polarized 6-31G* basis set. The torsional ang...
A set of models with variable numbers of interlayer water molecules was investigated, with the assumption of no constraints on the movements of any atoms or on the geometry of the simulation supercells. Crystallographic parameters and two components of the hydration energy were calculated. One of ...
1a, at first, β-cyclodextrin aldehyde (CDA) was obtained through the selectively oxidization of β-cyclodextrin with NaIO4, which led to the collapse of the cyclodextrin skeleton. According to the results of geometry optimization calculations, the CDA molecule exhibits shrunken cavity (Supplementary...
The copper atom is five-co-ordinate and has a square-based pyramidal geometry comprising equatorially located pmdien (mean Cu–N 2.052 Å), and fluoride [Cu–F 1.888(1) Å] and axially located water [Cu–O 2.211(1) Å]. 展开 ...
molecular geometry optimisationWe have chosen a few linear molecules [NCCCX, X=H, F, Cl, Br; FCCH, FCCF, ClCCCl], containing electronegative atoms to study the structure and properties of these molecules by using a higher level of DFT and ab initio methods. The molecular geometries were ...
The molecular and electronic structure of Re2X4(PMe3)4 (X = Cl, Br) were studied by multiconfigurational quantum chemical methods. The computed ground-state geometry is in excellent agreement with the experimental structure determined by SCXRD. The calculated total bond order (2.75) is ...
The near-icosahedral geometry of the B10C2 unit exists in B10Cl8H2C2H2. The C-C bond distance of 1.67 ± 0.02 Å. can be predicted from proportional distribution of the thirteen electron pairs among the thirty icosahedral edges. Chlorine substitution has occurred at all B atoms except those...
In order to generate the tissues and organs of a multicellular organism, different cell types have to be generated during embryonic development. The first