Ligand size distribution of phenanthroline-functionalized polyethylene glycol-iron(II) complexes determined by electrospray ionization mass spectrometry and computer simulation

The complex formation in solution, and the gas-phase dissociation of a phenanthrolineterminated poly(ethylene glycol) with Fe²⁺ ions were investigated. The size distribution of poly(ethylene glycol)-α-monomethyl-ω-5-[1,10]phenanthroline (mPEG_phen) was determined by electrospray ionization mass spectrometry (ESI-MS). Based on the measured ligand size distribution of mPEG_phen by ESI-MS, the 1:3 complex formation (Fe²⁺/mPEG_Phen) was computer-simulated as a pure random assembly process. The simulated distribution fits excellently to that of the complex Fe(mPEG_phen)₃²⁺ determined from the ESI-MS intensities. In addition, the collision-induced dissociation (CID) of the Fe(mPEG_phen)₃²⁺ complex was also studied by tandem mass spectrometry (ESI-MS/MS) and by computer simulation, as well. The ESI-MS/MS intensity distribution of the Fe(mPEG_phen)₂²⁺ formed from Fe(mPEG_phen)₃²⁺ by the loss of an mPEG_phen ligand under CID conditions fits quite well to the calculated one.     

High-accuracy theoretical study on the thermochemistry of several formaldehyde derivatives

In the case of several formaldehyde derivatives, with importance in atmospheric and combustion chemistry, the currently available thermochemical values suffer from considerably large uncertainties. In this study a high-accuracy theoretical model chemistry has been used to provide accurate thermochemical data including heats of formation at 0 and 298 K and standard molar entropies at 298 K for CF(2)O, FCO, HFCO, HClCO, FClCO, HOCO, and NH(2)CO. For most of the thermochemical quantities studied here, this investigation delivers the best available estimate.     

Weakly separative weakly commutative semigroups

A semigroup S is called a weakly commutative semigroup if, for every a,b∈S, there is a positive integer n such that (ab) ⁿ ∈Sa∩bS. A semigroup S is called archimedean if, for every a,b∈S, there are positive integers m and n such that a ⁿ ∈SbS and b ^m ∈SaS. It is known that every weakly commutative semigroup is a semilattice of weakly commutative archimedean semigroups. A semigroup S is called a weakly separative semigroup if, for every a,b∈S, the assumption a ²=ab=b ² implies a=b. In this paper we show that a weakly commutative semigroup is weakly separative if and only if its archimedean components are weakly cancellative. This result is a generalization of Theorem 4.16 of Clifford and Preston (The Algebraic Theory of Semigroups, Am. Math. Soc., Providence, 1961).     

Linear groups as right multiplication groups of quasifields

For quasifields, the concept of parastrophy is slightly weaker than isotopy. Parastrophic quasifields yield isomorphic translation planes but not conversely. We investigate the right multiplication groups of finite quasifields. We classify all quasifields having an exceptional finite transitive linear group as right multiplication group. The classification is up to parastrophy, which turns out to be the same as up to the isomorphism of the corresponding translation planes.     

3-Nets realizing a group in a projective plane

In a projective plane $\mathit{PG}(2,\mathbb{K})$ defined over an algebraically closed field $\mathbb{K}$ of characteristic 0, we give a complete classification of 3-nets realizing a finite group. An infinite family, due to Yuzvinsky (Compos. Math. 140:1614–1624, 2004), arises from plane cubics and comprises 3-nets realizing cyclic and direct products of two cyclic groups. Another known infinite family, due to Pereira and Yuzvinsky (Adv. Math. 219:672–688, 2008), comprises 3-nets realizing dihedral groups. We prove that there is no further infinite family. Urzúa’s 3-nets (Adv. Geom. 10:287–310, 2010) realizing the quaternion group of order 8 are the unique sporadic examples. If p is larger than the order of the group, the above classification holds in characteristic p>0 apart from three possible exceptions $\rm{Alt}_{4}$ , $\rm{Sym}_{4}$ , and $\rm{Alt}_{5}$ . Motivation for the study of finite 3-nets in the complex plane comes from the study of complex line arrangements and from resonance theory; see (Falk and Yuzvinsky in Compos. Math. 143:1069–1088, 2007; Miguel and Buzunáriz in Graphs Comb. 25:469–488, 2009; Pereira and Yuzvinsky in Adv. Math. 219:672–688, 2008; Yuzvinsky in Compos. Math. 140:1614–1624, 2004; Yuzvinsky in Proc. Am. Math. Soc. 137:1641–1648, 2009).     

Syntheses and characterization of Cu,Ni and Zn binding capability of histidinehydroxamic acid derivatives

Two histidinehydroxamic acid derivatives (N-methyl-histidinehydroxamic acid, N-Me-Hisha and Z-histidinehydroxamic acid, Z-Hisha) have been synthesized and their complexation with Cu²⁺-, Ni²⁺- and Zn²⁺-ions has been studied by using pH-potentiometric, UV–Vis, CD, ¹H NMR, EPR and ESI-MS methods. Both of the two new derivatives contain one donor atom less compared to the histidinehydroxamic acid (Hisha). In the case of N-Me-Hisha the hydroxamate-N as donor is eliminated, while the coordination of the amino-N of Z-Hisha is not possible at all.     

Formation of a new ring system: Tetrazolo[5,1-f][1,2]azaborinin

Phenothiazinyldienes obtained from tetrazolopyridinium salts and phenothiazine derivatives were subjected to reduction by borane-dimethyl sulfide in THF. Structure elucidation of the products revealed that one of the olefinic bond underwent reduction and, furthermore, borane addition at the double bond took place to yield derivatives of tetrazolo[5,1-f][1,2]azaborinin as a new fused ring system involving a bridge-head nitrogen atom. The new products have been synthesized and characterized by X-ray analysis, solution and solid-state NMR.