Search results for "AO"
showing 10 items of 3887 documents
Halogen effect on structure and 13C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles
2013
Structures of selected 3,6-dihalogeno-N-alkyl carbazole derivatives were calculated at the B3LYP/6-311++G(3df,2pd) level of theory, and their 13C nuclear magnetic resonance (NMR) isotropic shieldings were predicted using density functional theory (DFT). The model compounds contained 9H, N-methyl and N-ethyl derivatives. The relativistic effect of Br and I atoms on nuclear shieldings was modeled using the spin–orbit zeroth-order regular approximation (ZORA) method. Significant heavy atom shielding effects for the carbon atom directly bonded with Br and I were observed (~−10 and ~−30 ppm while the other carbon shifts were practically unaffected). The decreasing electronegativity of the haloge…
Experimental and theoretical NMR and IR studies of the side‐chain orientation effects on the backbone conformation of dehydrophenylalanine residue
2011
Conformation of N‐acetyl‐(E)‐dehydrophenylalanine N′, N′‐dimethylamide (Ac‐(E)‐ΔPhe‐NMe2) in solution, a member of (E)‐α, β‐dehydroamino acids, was studied by NMR and infrared spectroscopy and the results were compared with those obtained for (Z) isomer. To support the spectroscopic interpretation, the ϕ, ψ potential energy surfaces were calculated at the MP2/6‐31 + G(d,p) level of theory in chloroform solution modeled by the self‐consistent reaction field‐polarizable continuum model method. All minima were fully optimized by the MP2 method and their relative stabilities were analyzed in terms of π‐conjugation, internal H‐bonds and dipole interactions between carbonyl groups. The obtained N…
CCDC 1431346: Experimental Crystal Structure Determination
2015
Related Article: Alexander Ganß, Raquel Belda, Javier Pitarch, Richard Goddard, Enrique García-España, and Stefan Kubik|2015|Org.Lett.|17|5850|doi:10.1021/acs.orglett.5b03027
CCDC 1425256: Experimental Crystal Structure Determination
2016
Related Article: T. Mäkelä, K. Rissanen|2016|Dalton Trans.|45|6481|doi:10.1039/C6DT00414H
CCDC 1042088: Experimental Crystal Structure Determination
2015
Related Article: Kaisa Helttunen, Tiia-Riikka Tero, Maija Nissinen|2015|CrystEngComm|17|3667|doi:10.1039/C5CE00311C
CCDC 1042087: Experimental Crystal Structure Determination
2015
Related Article: Kaisa Helttunen, Tiia-Riikka Tero, Maija Nissinen|2015|CrystEngComm|17|3667|doi:10.1039/C5CE00311C
Latviskās identitātes meklējumi 20.gadsimta 90.gadu prozā
2018
Maģistra darbs analizē latviskās identitātes meklējumus 20. gadsimta 90. gadu prozā. Padomju Savienības sabrukums 1991.gadā iezīmēja politiski un ekonomiski nedrošu periodu. Šis periods rada identitātes krīzi. Tā laika rakstnieki reflektē par latvisko identitāti, vēsturi un nākotnes perspektīvām. Maģistra darbā analizēti rakstnieku Egīla Ermansona, Alberta Bela, Gundegas Repšes un Noras Ikstenas darbi. Maģistra darbs analizē kā jautājumi par latvisko identitāti, vēstures interpretācijām un nākotnes perspektīvām atspoguļojas 20. gadsimta 90 gadu prozā.
CT-Determined Maximum Pulmonary Artery to Ascending Aorta Diameter Ratio in Nonsevere COVID-19 Patients
2021
MARCHETTINI, Paolo. The Months have ends. Orchestral Works. NEW FOCUS RECORDINGS, CD, 2021
2021
Families of piecewise linear maps with constant Lyapunov exponent
2012
We consider families of piecewise linear maps in which the moduli of the two slopes take different values. In some parameter regions, despite the variations in the dynamics, the Lyapunov exponent and the topological entropy remain constant. We provide numerical evidence of this fact and we prove it analytically for some special cases. The mechanism is very different from that of the logistic map and we conjecture that the Lyapunov plateaus reflect arithmetic relations between the slopes.