density of solutionhydrogen bondheteroassociateshydrogen fluoridepyridineformamideThe IR spectra and the densities of solutions in HF-pyridine and HF-formamide binary liquid systems were measured over a wide range of mole ratios HF: Solv (Solv is the organic solvent). The composition of hetero...
The influences of chlorine atom and nitro group on the geometry of pyridine and its normal modes of vibrations have also been discussed. The energy and oscillator strength calculated by Time-dependent density functional theory (TD-DFT) complements with the experimental findings. Thermodynamic properties...
DensityfunctionalcalculationsDiiminepyridineligandsHafniumHydrogentransferReductionZirconiumReduction of seven‐coordinate [(EtDIP)MCl4] {EtDIP = 2,6‐(2,6‐Et2–C6H3N=CMe)2C5H3N; M = Zr or Hf} produces formally divalent complexes [(EtDIP)MCl2] containing in reality a doubly reduced DIP ...
Comparison of tetrel bonds in neutral and protonated complexes of pyridineTF3 and furanTF3 (T = C, Si, and Ge) with NH3 Ab initio calculations have been performed for the complexes H + -PyTX 3 NH 3 and H + -furanTF 3 NH 3 (T = C, Si, and Ge; X = F and Cl) with focus ...
each class of an atomic species; the Becke–Perdue BP-86 density functional yields 94.45% with an average error of 20.43 kcalrmol. q1998 Elsevier Science B.V. 1. Introduction w x Recently 1 we proposed the HF-CC method, a simple model to correct the electronic correlation ...
Pyridine and tetramethylallene react with [Rh(Me 3CCOCHCOCMe 3) (C 2H 4) (CF 3C CCF 3)] (I) to give [ Rh{CH 2CH 2C(CF 3)=C(CF 3)} (Me 3CCOCHCOCMe 3) py 2] (2) and [Rh(Me 3CCOCHCOCMe 3) {CH 2=C(Me)C(=CMe 2)C(CF 3)=CHCF 3}] (3) respective... CE Dean...
Hartree–Fock theory/density functional theory14N and 35Cl nuclear quadrupole coupling constants in the monochloropyridines and 14N in pyridine have been determined in the principal axes of both the inertia and coupling constant tensors by HF鈥揇FT calculations of the molecular electric field ...
Density functional calculationsDiiminepyridine ligandsHafniumHydrogen transferReductionZirconiumReduction of sevenヽoordinate [(EtDIP)MCl4] {EtDIP = 2,62,6〦t2–C6H3N=CMe)2C5H3N; M = Zr or Hf} produces formally divalent complexes [(EtDIP)MCl2] containing in reality a doubly reduced DIP ...
Molecular structure and vibrational analysis of 3-Ethylpyridine using ab initio HF and density functional theory (B3LYP) calculations3-EthylpyridineB3LYPIR intensitiesRaman activitiesFT-IR and FT-Raman spectra and C2H5 substitutionsThe FT-Raman and FT-IR spectra for 3-Ethylpyridine (3-EP) have been...
a f1exib1e axia1 shie1ding strategy for the synthesis of high mo1ecu1ar weight po1yethy1ene and po1ar functiona1ized po1yethy1ene with pyridine imine ni ii... A3 (3.99 g, 75%). 1H NMR (600 MHz, CDCl3) 未 7.73 (t, J = 18.0 Hz, 1H, Ar-H), 7.24 - 6.84 (m, 22H, Ar...