Non-hydrogenative Para-Hydrogen Induced Hyperpolarization (nhPHIP) is a Nuclear Magnetic Resonance (NMR) hyperpolarization technique which has experimentally been used to analyze complex biological samples containing amino acids using the Ir-IMes transfer catalyst. A computational study based on Density Function Theory (DFT) was performed all relevant stereoisomers of [Ir(H)2(IMes)(AA)(Py)] (wi...

Neutral cyclometallated Pt(II) complexes [(C^Nt−Bu^Nt−Bu)Pt−R] (4–5) containing a bis-urea alkynyl (R) ligand have been prepared and fully characterized. The dichotomous nature of 4–5 makes it difficult to anticipate which interactions (hydrogen bonds, π−π stacking Pt⋅⋅⋅Pt) will dominate their assembly process. aggregation properties were thus probed by multifarious analytical (UV/Vis, FT-IR, N...

Bu çalışmada, 2-((1H-indol-1-il)(naftalen-1-il)metil)fenol bileşiği ilk kez sentezlenmiş olup, yapısal analizi 1H-NMR, 13C-NMR, FT-IR gibi spektroskopik yöntemlerle deneysel ve teorik olarak incelenmiştir. Bileşiğe ait birçok özellik; spektral veriler, bağ uzunluğu, açısı, dihedral açıları, molekül yüzeyi, FMO doğrusal olmayan optik (NLO) özellikleri de araştırılmıştır. Hesaplamalar; HF DFT/B3L...

We report on 207Pb, 79Br, 14N, 1H, 13C and 2H NMR experiments for studying the local order and dynamics in hybrid perovskite lattices. 207Pb NMR experiments conducted at room temperature on a series of MAPbX3 compounds (MA = CH3NH3+; X = Cl, Br and I) showed that the isotropic 207Pb NMR shift is strongly dependent on the nature of the halogen ions. Therefore 207Pb NMR appears to be a very promi...

This paper presents a new method to calculate solid-state effects on NMR chemical shifts. Using full crystal potentials, this new method (CPPCh) eliminates the need to arbitrarily select the point charges that are included in the calculations of the NMR chemical shieldings to take into account intermolecular effects. By eliminating the arbitrary selection of the point charges, the method provid...

emissions from fossil fuel combustion pose a serious threat to public health and =pose the need for animproved monitoring of polycyclic aromatic hydrocarbons (pars), a major class of persistent organicpollutants. for this purpose the present study reports an investigation of the electronic structure of pyrene byuse of different chemical models we also made a comparison between different chemica...

Linear free energy relationships (LFER) were applied to the IR, Hand C-NMR spectral data of N-(substituted phenyl)-2-cyanoacetamides. A variety of substituents were employed for phenyl substitution and fairly good correlations were obtained using the simple Hammett and the Hammett–Taft dual substituent parameter equations. The correlation results of the substituent induced C-NMR chemical shifts...