Benzo-9-crown-3 ether: X-ray crystal structure, NMR studies in solution and the solid phase, and ab initio calculations of isotropic 13C chemical shifts using LORG with a D95V basis set
نویسندگان
چکیده
منابع مشابه
2H Isotope Effect on 13C Chemical Shifts of Nitro-Benzo-9-Crown-3
Deuterium substitution on two ortho-substituted-OCH2-fragments in Nitro-Benzo-9-Crown-3 induces low frequency shifts, positive mnDCj, in all 13C NMR resonances which is an indication of the increased shielding in this crown ether. The magnitude of these shifts vary from 15DC7=716 to 54D<...
متن کاملX-Ray, Crystal Structure and Solution Phase Studies of a Polymeric SrII Compound
In the crystal structure of the title polymeric compound, [C42H38N6O33Sr5.2(H2O)]n, five independent metal atoms (Sr1-Sr5) have different coordination environments. The Sr1 and Sr5 atoms are nine coordinated and feature distorted tricapped trigonal-prismatic and capped square-antiprismatic geometries, respectively....
متن کاملAb Initio Calculation 29Si NMR Chemical Shift Studies on Silicate Species in Aqueous and Gas Phase
Nowadays NMR spectroscopy becomes a powerful tool in chemistry because of the NMR chemical shifts. Hartree–Fock theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. Calculations have been performed at geo...
متن کامل2h isotope effect on 13c chemical shifts of nitro-benzo-9-crown-3
deuterium substitution on two ortho-substituted-och2-fragments in nitro-benzo-9-crown-3 induces low frequency shifts, positive mndcj, in all 13c nmr resonances which is an indication of the increased shielding in this crown ether. the magnitude of these shifts vary from 15dc7=716 to 54dc3=15 ppb for c7 and c3 cd3cocd3, and c6d6 on mndcj values were investigated. the mndcj values depended more o...
متن کاملNMR-Based Structural Modeling of Graphite Oxide Using Multidimensional 13C Solid-State NMR and ab Initio Chemical Shift Calculations
Chemically modified graphenes and other graphite-based materials have attracted growing interest for their unique potential as lightweight electronic and structural nanomaterials. It is an important challenge to construct structural models of noncrystalline graphite-based materials on the basis of NMR or other spectroscopic data. To address this challenge, a solid-state NMR (SSNMR)-based struct...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1993
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v93-247