Molinate structure

Andres, J., Moliner, V., Krechl, J. and Silla, E. Comparison of several semiempirical and ab initio methods for transition state structure characterization. Addition of C02 to CH3NHCONH2, J. Phys. Chem., 98 (1994), 3664-3668... 

J. Andres, V. Moliner, V. S. Safont, and L. R. Domingo, Transition structures characterization and kinetic isotope effects. Understanding chemical reactivity in enzymes, Recent Res. Devel. Phys. Chem. 1997, 1, 99-116. 

J. Andres, S. Bohm, V. Moliner, E. Silla, and I. Tunon, A theoretical study of stationary structures for the addition of azide ion to tetrofuranosides modeling the kinetic and thermodynamic controls by solvent effects, J. Phys. Chem., 98 (1994) 6955-6960. 

Moliner, N., Gaspar, A. B., Munoz, M. C., Niel, V., Cano, J., Real, J. A., Light- and thermal-induced spin crossover in Fe(abpt)2[N(CN)2]2. synthesis, structure, magnetic properties, and high-spin T low-spin relaxation studies. Inorg. Chem. 2001,40, 3986-3991. 

Corma, A Serra, J.M., Serna, P. and Moliner, M. (2005) Integrating high-throughput characterization into combinatorial heterogeneous catalysis unsupervised construction of quantitative structure/property relationship models. /. Catal., 232, 335. 

Marti S, J Andres, V Moliner, E Silla, I Tunon, J Bertran (2001) Transition structure selectivity in enzyme catalysis a QM/MM study of chorismate mutase. Theor. Chem. Acc. 105 (3) 207-212... 

Chlorinated triarylmethyl triradicals Sedo, J., Yentosa, N., Ruiz-Molina, D., Mas, M., Molins, E., Rovira, C. and Veciana, J. (1998). Crystal structures of chiral diastereo-isomers of a carbon-based high-spin molecule. Angew. Chem. Int. Ed. 37, 330-333... 

The presence of more recalcitrant saturated ring structures (e.g., cycloate and molinate) or an increase in the number of halogens (e.g., 2,4,5-T and tefluthrin) could result in resistance to microbial adaptation. 

Perchloro(diphenylmethylen)cyclohexa-l, 4-diene (PTM—Cl). PTM— Cl is a reddish solid, the structure of which has been established by X-ray analysis (M. Ballester, J. Riera, J. Castanez, C. Carreras, J. J. Ubierma, C. Badia, C. Miravitlles and E. Molins, forthcoming publication). The three bond axes to the a-carbon lie in a plane. The two pentachlorophenyls form an angle of 58.5° with this plane, that with the cyclohexadiene ring being 27°. 

Sometimes options for spacer arm location are limited, as is the case for EPTC (Figure 1). Many thiocarbamates contain the S-ethyl moiety thus only the dipropylamino group is unique to EPTC. Hence the spacer attachment for all our EPTC haptens (2a-2c) was at the sulfur, distal to the dipropyleunino group. These haptens elicited good titer antibodies, but the best EPTC assay was 100 fold less sensitive than the best assays for molinate or thiobencarb. It appears that this deficiency is due to the EPTC structure itself. 

ESI, triazines) [537]. Recoveries observed were > 80% except for carbendazim, bu-tocarboxim, aldicarb and molinate, all better than 67% [500]. An aoTOF-MS interfaced by ESI was used to screen and identify unknown compounds and pesticides in water samples by MS and MS/MS. Structures for compounds observed besides pesticides were proposed [538]. Traces of the phenylurea pesticides Hnuron and monolinuron in water were determined quantitatively. Calibration graphs obtained after Supelclean ENVI-18 SEE were Hnear with detection limits < 25 pg [511]. Large numbers of phenylurea herbicide analyses led to the elaboration of on-line preconcentration techniques coupled to ESI-LC-MS. The procedure was demonstrated and validated with several pesticides using 10 ml of sample, resulting in detection Hmits of about 10 ng [539]. ESI-LC-MS and MS/MS were applied to quantify and to confirm 16 different herbicides of sulfonylurea [527] type in surface water samples. Surface water samples were extracted by SPE (Spe-ed RP-102). As confirmation criteria RT, molecular ion and two fragment ions besides ion abundance ratios were defined. Quantitation at 0.1 and 1.0 ppb level was demonstrated [540]. 

Ibarra, JV. Munoz, E. Moliner, R. (1996). FTIR study of the evolution of coal structure during the coalification process. Org Geochem, Vol.24, pp. 725-735. 

Heydorn A, Nielsen AT, Hentzer M, Sternberg C, Givskov M, Ersboll BK, Molin S. Qnan-tification of biofilm structures by the novel computer program COMSTAT. Microbiology 2000 146 2395-2407. 

A. J. Turner, V. Moliner and I. H. Williams Transition-state structural refinement with GRACE and CHARMM Flexible QM/MM modelling for lactate dehydrogenase, Phys. Chem. Chem. Phys. 1, 1323-1331 (1999). 

Hentzer, M., Teitzel, G. M., Balzer, G. J., Heydorn, A., Molin, S., Givskov, M. and Parsek, M. R. 2001. Alginate overproduction affects Pseudomonas aeruginosa biofilm structure and function. Journal of Bacteriology 183, 5395-5401. 

Andres J, Moliner V, Krecbl J, Silla E (1993) A theoretical study of the effect of basis sets on stationary structures for the addition of carbon dioxide to methylamine a relation among geometries, energy status, and electronic structures, hit J Quantum Chem 45 433 144... 

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