the structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. for a collection of 23 selected bn isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. the changes of standard enthalpies for ionization reactions and electron affinityreac...

The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. The changes of standard enthalpies for ionization reactions and electron affinityreac...

The organometallic alkane complexes Re(Cp)(CO)(PF(3))(alkane) and Re(Cp)(CO)(2)(alkane) have been detected after the photolysis of Re(Cp)(CO)(2)(PF(3)) in alkane solvent. NMR and time-resolved IR experiments reveal that the species produced by the interaction of n-pentane with [Re(Cp)(CO)(PF(3))] are an equilibrium mixture of Re(Cp)(CO)(PF(3))(pentane) and Re(Cp)(CO)(PF(3))(pentyl)H. The intera...

The mol-ecular conformation of the title compound, C41H29ClN4O3S, is stabilized by intra-molecular C-H⋯O and C-H⋯Cl hydrogen bonds. The thia-zole ring adopts an envelope conformation with the N atom as the flap, while the pyrrolidine ring has a twisted conformation on the N-C bond involving the spiro C atom. The β la-ctam ring makes dihedral angles of 39.74 (15) and 16.21 (16)° with the mean pl...

In the present study, theoretical chemical reactivates Photo isomerization in Cis-Retinal as a Natural Photo switch in Vision. DFT hybrid functional, B3LYP and, post-HF method, were the theoretical methods applied utilizing G09 software. 6-31G+ (d,p) basis set employed for structural optimizations, and single point computations performed using B3LYP/6-31G+(d,p). The isomers cis molecule retinal...

The primary sources and atmospheric chemistry of C2-C5 alkanes were incorporated into the atmospheric chemistry general circulation model EMAC. Model output is compared with new observations from the NOAA/ESRL GMD Cooperative Air Sampling Network. Based on the global coverage of the data, two different anthropogenic emission datasets for C4-C5 alkanes, widely used in the modelling community, ar...

Seven liquid solvent systems--dichloromethane, dichloromethane-pentane (1:1), freon 113, diethyl ether-pentane (1:1 and 1:9), ethyl acetate-pentane (with and without an additional salting-out effect) (1:3 and 1:20), and seven solid-phase extraction (SPE) systems (Amberlite XAD-2, 4, 7, and 16; Porapak Q; C8; and C18)--are comparatively studied. The distribution coefficients between the extracti...

A large number and variety of compounds are formed in the process of chlorinating drinking water. The classes of compounds formed include trihalomethanes, haloacetic acids, haloacetonitriles, halophenols, and halopropanones. Many of the compounds have been shown to be toxic and are currently being further evaluated by the U.S. Environmental Protection Agency (EPA). One group of the halopropanon...

BACKGROUND Volatile breath biomarkers provide a non-invasive window to observe physiological and pathological processes in the body. This study was intended to assess the impact of heart surgery with extracorporeal circulation (ECC) onto breath biomarker profiles. Special attention was attributed to oxidative or metabolic stress during surgery and extracorporeal circulation, which can cause org...