Дикарба-нидо-ундекабораты − топологический анализ

Calculations of parameters of function of full electron density in molecules of dicarba-nido-undecaborates were carried out by the first order Promega method using MP2(full)/6-311++G(2d,p) level of theory. The features of electron structure of undecaborates and the relation of parameters of function of full electron density with their chemical properties were revealed.Методом Promega I-го порядка в приближении MP2(full)/6-311++G(2d,p) выполнен расчет параметров топологии функции полной электронной плотности в молекулах дикарба-нидо-ундекаборатов. Показаны особенности электронного строения ундекаборатов и связь характеристик функции полной электронной плотности с их химическими свойствами

Квантовохимическое исследование механизмов перегруппировок карборанов(12)

The search and analysis of the ground state, intermediate and transition states of carborane(12) thermal isomerization was performed by means of quantum-chemistry methods using B3LYP/6-311+G(d,p) and M062X/6-311+G(d,p) functionals. The framework rearrangement mechanisms such as the triangular face rotation, the pentagonal pyramid rotation, as well as mechanisms via cubeoctahedral and anticubeoctahedral transition states were studied.Методами квантовой химии в приближениях B 3 LYP /6-311+ G (d,p) и M 062 X /6-311+ G ( d , p ) проведен поиск и анализ основных, промежуточных и переходных состояний реакции термической изомеризации карборанов(12). Исследованы механизмы перегруппировок каркаса, включающие поворот треугольной грани, вращение пентагональных пирамид, а также механизмы, включающие кубооктаэдрическое и антикубооктаэдрическое переходные состояния

Dicarba-<i>nido-</i>undecaborates: topological analysis

Calculations of parameters of function of full electron density in molecules of dicarba-nido-undecaborates were carried out by the first order Promega method using MP2(full)/6-311++G(2d,p) level of theory. The features of electron structure of undecaborates and the relation of parameters of function of full electron density with their chemical properties were revealed

Dissipative curvature fluctuations in bilayer vesicles: Coexistence of pure-bending and hybrid curvature-compression modes

Arriaga LR, Rodriguez-Garcia R, Lopez-Montero I, Farago B, Hellweg T, Monroy F. Dissipative curvature fluctuations in bilayer vesicles: Coexistence of pure-bending and hybrid curvature-compression modes. The European Physical Journal E. 2010;31(1):105-113.We have studied the relaxation dynamics of shape fluctuations in unilamellar lipid vesicles by neutron spin echo (NSE). The presence of a hybrid curvature-compression mode coexisting with the usual bending one has been revealed in the experimental relaxation functions at high q . Differently to the conventional relaxation similar to q (3) typical for bending modes, the hybrid mode was found to relax as similar to q (2) , which is compatible with a dissipation mechanism arising from intermonolayer friction. Complementary data obtained from flickering spectroscopy (FS) in giant unilamellar vesicles confirm the existence of both modes coexisting together. By combining NSE and FS data we have depicted the experimental bimodal dispersion diagram, which is found compatible with theoretical predictions for reliable values of the material parameters. From the present data two conventional dynamical methods (NSE and FS) have been shown to be suitable for measuring intermonolayer friction coefficients in bilayer vesicles