In addition, density functional theory and ab initio molecular orbital calculations have been employed to determine the structures and energies of the NO3−isoprene adduct isomers. Geometry optimizations were performed using density functional theory at the B3LYP/6-31G(d,p) level, and the single-...
The structure is built up of [Cu(bbimpy)(H2O)2(ONO2)]+ cations, NO3− anions and crystal lattice water molecules, with a 4 + 1 + 1 pseudo-octahedral geometry for the CuN3OO′O″ chromophores. In the EPR spectrum exchange coupling between Cu(II) chromophores of different orientation ...
Here, we report n-type BaSnO3 films grown using hybrid molecular beam epitaxy with room temperature conductivity exceeding 104 S cm À 1. Significantly, these films show room temperature mobilities up to 120 cm2 V À 1 s À 1 even at carrier concentrations above 3 Â 1020 cm À ...
摘要: This document is part of Subvolume B 'Rotational and Related Constants of Diamagnetic Asymmetric Top Molecules' of Volume 19 'Molecular Constants' of Landolt-Brnstein - Group II Molecules and Radicals.关键词: Molecular Constants Rotational and Related Constants of Diamagnetic Asymmetric Top ...
The molecular geometry of crystalline 1-chlorosilatrane is computed at the self-consistent field (SCF) and density functional theory (DFT) levels of theory... Dillen,Jan - 《Journal of Physical Chemistry A》 被引量: 11发表: 2004年 An ab initio study of bonding trends in the series BO 3...
Crystal and Molecular Structure of Dichloro(ethylenediamine)gold(III) Nitrate: [Au(NH2CH2CH2NH2)Cl2]NO3 The gold(III) atom in [Au(NH 2 CH 2 CH 2 NH 2 )Cl 2 ]NO 3 is chelated by the ethylenediamine (en) ligand and the approximately square planar geometry is c... DM Motley,JA Walms...
Crystal structure of {μ2-6,6'-dimethoxy-2,2'-[propane-1,3-diylbis (nitrilomethylylidene)]diphenolato-1k4N,N',O,O':2k4O,O',O'',O'''} trinitratocopper(II)neodymium(III), [CuNd(C19H20N2O4)(NO3)3], C19H20CuN5NdO13 : Zeitschrift für Kristallographie - New Crystal Structures ...
molecular beam epitaxy. Journal of Vacuum Science & Technology A 34, 050601-1~4 (2016). APL gaps Materials 3, 062509-1~6 (2015). of (Ba,Sr)SnO3 films grown by 19. Li, S. et Review al. Influence of orbital contributions B 88, 045428-1~12 (2013). to the valence band alignment...
A comprehensive quantum chemical study on the mechanism and kinetics of atmospheric reactions of 3-chloro-2-methyl-1-propene with OH radical 2020, Theoretical Chemistry Accounts Molecular synthons for accurate structural determinations: The equilibrium geometry of 1-chloro-1-fluoroethene 2019, Physical ...
crown etherstructurex-rayhydrogen bondingThe title complex has been synthesized via reaction of hydrated yttrium(III) nitrate with benzo-15-crown-5 in a 3:1 solvent mixture of acetonitrile and methanol. Its crystal and molecular structure have been determined by single crystal X-ray diffraction. ...