Insight into the chemical bonding and electrostatic potential: A charge density study on a quinazoline derivative

2,3-Trimethylene-3,4-dihydroquinazoline shares the heterocyclic core with natural compounds and synthetic drugs. The hydrochloride of the compound forms excellent dihydrate crystals which have allowed us to collect high-resolution X-ray diffraction data and obtain the experimental charge density. The solid may be understood as built up from pairs of heterocyclic cations and chloride anions; a direct hydrogen bond links the halide to the formally cationic pyrimidine NH group. The hydrate water molecules interact with the anions, forming an infinite chain along the crystallographic a axis between the stacks of the heterocyclic cations. Based on the experimental charge density, a dipole moment of 16.1 Debye is calculated for a pair of the hydrogen-bonded quinazolinium cation and the chloride anion in the extended crystal structure.     

Derivate des Borabenzols. 25 [1]. Methylbis(1-methylboratabenzol)indium: Synthese und Struktur. Ein Beispiel für die Variabilität weicher molekularer Strukturparameter unter dem Einfluß der Kristallgitterkräfte

Borabenzene Derivatives. 25 [1]. Methylbis(1-methylboratabenzene)indium: Synthesis and Structure. An Example for the Variability of Soft Structural Parameters in the Crystalline Environment The new boratabenzene derivative InMe(C₅H₅BMe)₂ has been synthesized from 2-(Me₃Sn)C₅H₅BMe and InMe₃. The compound proves fluxional on the nmr time scale with average C_2v symmetry in solution. An x-ray structure determination shows the existence of four molecules in the asymmetric unit differing mainly in the bonding geometry of the metal atoms with respect to the eight symmetrically independent boratabenzene ligands. Thus the dynamical behaviour in solution is reflected in the solid state by the soft structural parameters of the indium-ring coordination, with their variability exceeding the standard deviations of the corresponding individual observations by an order of magnitude.     

One of the most complex "small molecule structures" ever reported: 16 independent molecules in the asymmetric unit for an ortho-palladated primary amine

The presumably "small molecule structure" of the organopalladium complex rac-PdCl(C(6)H(3)-4-OMe-CHMeNH(2))(py) crystallizes with 16 molecules in the asymmetric unit, a highly unusual situation according to the CSD database. The symmetrically independent residues differ with respect to soft conformational degrees of freedom. Packing in the acetonitrile solvate of the same compound is unexceptional.     

The molecular conformation of pentan‐3‐one studied in cholic acid pentan‐3‐one solvate

The crystal structure of cholic acid–pentan‐3‐one (1/1), C₅H₁₀O·C₂₄H₄₀O₅, has been determined in order to deduce the molecular conformation of the small volatile ketone. Data were collected at 100 K to a resolution of (sin θ)/λ = 0.91 Å⁻¹. The structure contains a hydrogen‐bonded cholic acid host network, forming only van der Waals interactions with the guest pentan‐3‐one molecules. The ketone molecules are disordered on general positions, with two clearly identifiable conformations. The majority conformer exhibits approximate C₂ symmetry and is similar to that recently observed by microwave spectroscopy in the gas phase.     

Hydrogen-Bonded and Halogen-Bonded: Orthogonal Interactions for the Chloride Anion of a Pyrazolium Salt

In the hydrochloride of a pyrazolyl-substituted acetylacetone, the chloride anion is hydrogen-bonded to the protonated pyrazolyl moiety. Equimolar co-crystallization with tetrafluorodiiodobenzene (TFDIB) leads to a supramolecular aggregate in which TFDIB is situated on a crystallographic center of inversion. The iodine atom in the asymmetric unit acts as halogen bond donor, and the chloride acceptor approaches the σ-hole of this TFDIB iodine subtending an almost linear halogen bond, with Cl···I = 3.1653(11) Å and Cl···I–C = 179.32(6)°. This contact is roughly orthogonal to the N–H···Cl hydrogen bond. An analysis of the electron density according to Bader’s Quantum Theory of Atoms in Molecules confirms bond critical points (bcps) for both short contacts, with ρbcp = 0.129 for the halogen and 0.321 eÅ−3 for the hydrogen bond. Our halogen-bonded adduct represents the prototype for a future class of co-crystals with tunable electron density distribution about the σ-hole contact.     

Increasing the RF energy per pulse of an RKO

The Air Force Research Laboratory RKO source has recently demonstrated the ability to convert electron beam power to RF power until the termination of the electron beam pulse, achieving a power of 1.5 GW at an energy of 170 J. These results represent an increase in power of 25-30% in power and energy extracted from this source. This paper discusses the principal research areas encountered in lengthening the RF pulse (FWHM) from 50 ns to the present 120 ns and the associated increase in the RF energy     

Parity states in the one-atom maser

An experiment to determine the parity of the photon field of one privileged mode in a high-Q resonator is proposed. Even parity indicates that the photon number equals zero, two, four or any other even integer; likewise, odd parity states are mixtures of states with any odd number of photons. The parity measurement can be performed while the resonator is pumped as in standard one-atom maser operation. The time dependence of the parity expectation value is studied theoretically, and we suggest its experimental verification, which would serve as a test of the standard models describing both the relaxation of the cavity field toward thermal equilibrium and the pumping process. The connection between parity expectation values and Wigner's phase space function is recalled; the central value of the Wigner function equals twice the mean parity and it is, therefore, a measurable quantity.