Topic
Tetrahedral molecular geometry
About: Tetrahedral molecular geometry is a research topic. Over the lifetime, 1795 publications have been published within this topic receiving 30706 citations.
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TL;DR: In this article, an incomplete cubane-type aqua cluster with an iron atom was synthesized, which has an approximate symmetry of C3v and the iron atom has fairly regular tetrahedral geometry in both clusters.
Abstract: Reaction of the incomplete cubane-type cluster [Mo3S4(H2O)9]4+ (A) with iron gives a novel cubane-type aqua cluster [Mo3FeS4(H2O)10](CH3C6H4SO3)4·7H2O (B′). An ammonia coordinated derivative cluster [Mo3FeS4(H2O)(NH3)9]Cl4 (C′) is also synthesized. X-ray structural analyses of B′ and C′ revealed that the clusters, [Mo3FeS4(H2O)10]4+ (B) and [Mo3FeS4(H2O)(NH3)9]4+ (C), have an approximate symmetry of C3v. The iron atom has fairly regular tetrahedral geometry in both clusters. The effective magnetic moments of B′ at 2.16 K and 269.95 K are 2.78 and 3.26 B.M., respectively. 57Fe-Mossbauer spectroscopy showed that the oxidation states of iron in B′ and C′ were assignable to be +2.39 and +2.54, respectively, which indicates that the reaction is a reductive addition of an iron atom to the Mo3S4 core in A. The cyclic voltammograms of A, B, and [Mo3NiS4(H2O)10]4+ (D) show three consecutive one electron reductive steps, respectively, and the oxidation states of metals in B and D are assigned as MoIVMoIII2MII (M = ...
36 citations
TL;DR: In this article, collision induced isotropic and anisotropic spectra of light scattered from fluids of tetrahedral molecules were examined and the interaction function used includes the dipole-induced dipole effect.
Abstract: The collision induced isotropic and anisotropic spectra of light scattered from fluids of tetrahedral molecules are examined. The interaction function used includes the dipole-induced dipole effect...
36 citations
TL;DR: Ultrafast transient absorption spectroscopy was used to probe the kinetics of the charge transfer for 2 in solvents where the electron transfer is endergonic, exergonic and has a ΔG close to zero.
Abstract: Symmetry breaking charge transfer (SBCT) is a process where a symmetrically disposed pair of identical chromophores forms a charge transfer excited state with the hole and electron on different chromophores, i.e. chr-chr + hν → chr+-chr-. Herein we explore this process in two dipyrrin-based bichromophoric systems. One of these bisdipyrrins involved a pair of BODIPY chromophores linked by a single bond at their meso-positions (compound 1) and the other involved two dipyrrin ligands coordinated in a tetrahedral geometry at the Zn2+ ion (compound 2). Both compounds show rapid SBCT in polar solvents and only dipyrrin based emission in nonpolar solvents, the latter arising from a dipyrrin localized excited sate (LE). By "tuning" the solvent polarity the equilibrium between the LE and SBCT states can be shifted to favor either state. Ultrafast transient absorption spectroscopy (TA) was used to probe the kinetics of the charge transfer for 2 in solvents where the electron transfer is endergonic, exergonic and has a ΔG close to zero. Our TA derived rates were used to predict fluorescence efficiencies in each of the different solvent systems and showed a good correspondence to measured values. Detailed density functional theory (DFT) and time dependent DFT were used to model the ground states as well as the LE and SBCT states of 1 and 2, in both polar and nonpolar media. The ground and LE excited states show small dipole moments, while the SBCT states show dipole moments of 16.4 and 20.3 D for 1 and 2, respectively.
36 citations
TL;DR: In this article, the vibration-rotation states of a tetrahedral molecule in a field of D3h symmetry were studied by an extended group theory, where symmetry adapted rotational wave functions for the ground and the triply degenerate excited vibrational states were constructed.
Abstract: The vibration-rotation states of a tetrahedral molecule in a field of D3h symmetry are studied by an extended group theory. Symmetry adapted rotational wave functions for the ground and the triply degenerate excited vibrational states are constructed. The crystal field potential is derived explicitly for a tetrahedral molecule in a hexagonal close-packed crystal. As an example, the rovibrational energy states of methane in solid parahydrogen are computed. Optical selection rules are also derived from the theory.
36 citations
TL;DR: In this article, the geometries and energy separations of several electronic states of Yn (n=2-4) were computed using the complete active space self-consistent field (CASSCF) followed by multireference singles+doubles configuration interaction (MRSDCI).
Abstract: We compute the geometries and energy separations of several electronic states of Yn (n=2–4). The complete‐active‐space self‐consistent‐field (CASSCF) followed by multireference singles+doubles configuration interaction (MRSDCI) calculations which included up to 2.6 million configurations are made in this study. We find two nearly degenerate states, namely, 3T1 and 1A1 of tetrahedral geometry, as candidates for the ground state of Y4. The Y–Y bond lengths are computed as 3.41 and 3.42 A for 3T1 and 1A1 states, respectively. The electronic states with the rhombus structures are found to be ≥0.34 eV above the tetrahedral ground state for Y4. We found two nearly degenerate electronic states with D3h geometries as candidates for the ground state of Y3 (2A‘2 and 2A’1). Two electronic states of Y2, namely, 5Σu− and 1Σg+ (short R) are also studied.
36 citations